(3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid

C21H28N4O8S — CID 129083103

IUPAC(3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
SMILESC[C@H](CS)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccc(CNC=O)cc1
InChIInChI=1S/C21H28N4O8S/c1-12(10-34)23-20(32)16(8-19(30)31)25-21(33)15(7-18(28)29)24-17(27)6-13-2-4-14(5-3-13)9-22-11-26/h2-5,11-12,15-16,34H,6-10H2,1H3,(H,22,26)(H,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t12-,15-,16-/m1/s1
InChIKeyYLPOJEKQQGGVCO-DAXOMENPSA-N
MW496.54 g/mol
LogP-1.17
Rot. Bonds15

About (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid

(3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 129083103) has the molecular formula C21H28N4O8S and a molecular weight of 496.54 g/mol. Its IUPAC name is (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
PubChem CID129083103
Molecular FormulaC21H28N4O8S
Molecular Weight496.54 g/mol
Exact Mass496.16
IUPAC Name(3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
SMILESC[C@H](CS)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccc(CNC=O)cc1
InChIInChI=1S/C21H28N4O8S/c1-12(10-34)23-20(32)16(8-19(30)31)25-21(33)15(7-18(28)29)24-17(27)6-13-2-4-14(5-3-13)9-22-11-26/h2-5,11-12,15-16,34H,6-10H2,1H3,(H,22,26)(H,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t12-,15-,16-/m1/s1
InChIKeyYLPOJEKQQGGVCO-DAXOMENPSA-N
XLogP-1.17
TPSA191.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 5-1.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
CID 90175642
(3S,6R)-6-benzyl-7-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4,7-dioxoheptanoic acid
CID 157478217
(2R)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-6-(diaminomethylideneamino)-2-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]hexanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
CID 131992043
(2S)-2-[[(2R)-6-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 129083125
(4S,7S)-4-[[(4S,7S)-9-carboxy-7-[[(4S,7S)-7-carboxy-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-6,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 162091892
4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid
CID 177200663
(2S)-2-[5-[[4-[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 166722735
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
CID 93262777
3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119220881
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid
CID 90175777

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid (CID 129083103) is (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid is C[C@H](CS)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccc(CNC=O)cc1.
What is the InChIKey of (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is YLPOJEKQQGGVCO-DAXOMENPSA-N. The full InChI is InChI=1S/C21H28N4O8S/c1-12(10-34)23-20(32)16(8-19(30)31)25-21(33)15(7-18(28)29)24-17(27)6-13-2-4-14(5-3-13)9-22-11-26/h2-5,11-12,15-16,34H,6-10H2,1H3,(H,22,26)(H,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t12-,15-,16-/m1/s1.
What are the key properties of (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?
(3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 496.54 g/mol, XLogP of -1.17, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(2R)-3-carboxy-1-oxo-1-[[(2R)-1-sulfanylpropan-2-yl]amino]propan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129083103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).