(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C17H30N4O7 — CID 134817017

IUPAC(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)CCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C17H30N4O7/c1-11(22)20-13(10-14(23)24)17(27)21-12(6-3-4-8-18)16(26)19-9-5-7-15(25)28-2/h12-13H,3-10,18H2,1-2H3,(H,19,26)(H,20,22)(H,21,27)(H,23,24)/t12-,13-/m0/s1
InChIKeyRRRUNLKJWVXHPL-STQMWFEESA-N
MW402.45 g/mol
LogP-1.35
Rot. Bonds14

About (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 134817017) has the molecular formula C17H30N4O7 and a molecular weight of 402.45 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
PubChem CID134817017
Molecular FormulaC17H30N4O7
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)CCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C17H30N4O7/c1-11(22)20-13(10-14(23)24)17(27)21-12(6-3-4-8-18)16(26)19-9-5-7-15(25)28-2/h12-13H,3-10,18H2,1-2H3,(H,19,26)(H,20,22)(H,21,27)(H,23,24)/t12-,13-/m0/s1
InChIKeyRRRUNLKJWVXHPL-STQMWFEESA-N
XLogP-1.35
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
3-[3-[3-[3-[3-[[2-[4-[3-[3-[3-[3-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]but-1-en-2-ylamino]-6-aminohexanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoylamino]propanoic acid
CID 118085728
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide
CID 53329971
(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 15088312
(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
CID 10537484
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 102073607
2-[2-[(2-acetamido-6-aminohexanoyl)amino]propanoylamino]propanoic acid
CID 4646439
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-sulfanylpropanoic acid
CID 102595279
methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
CID 161373398
3-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295867
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 162393557
dimethyl 2-acetamidononanedioate
CID 71387450

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 134817017) is (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is COC(=O)CCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(C)=O.
What is the InChIKey of (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is RRRUNLKJWVXHPL-STQMWFEESA-N. The full InChI is InChI=1S/C17H30N4O7/c1-11(22)20-13(10-14(23)24)17(27)21-12(6-3-4-8-18)16(26)19-9-5-7-15(25)28-2/h12-13H,3-10,18H2,1-2H3,(H,19,26)(H,20,22)(H,21,27)(H,23,24)/t12-,13-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 402.45 g/mol, XLogP of -1.35, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134817017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).