(3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid

C14H17N3O6 — CID 144789427

IUPAC(3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC=O)cc1
InChIInChI=1S/C14H17N3O6/c1-23-10-4-2-9(3-5-10)16-14(22)11(6-13(20)21)17-12(19)7-15-8-18/h2-5,8,11H,6-7H2,1H3,(H,15,18)(H,16,22)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyRKYYORSPBCDVLA-NSHDSACASA-N
MW323.31 g/mol
LogP-0.66
Rot. Bonds9

About (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid

(3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid (PubChem CID 144789427) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid
PubChem CID144789427
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name(3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC=O)cc1
InChIInChI=1S/C14H17N3O6/c1-23-10-4-2-9(3-5-10)16-14(22)11(6-13(20)21)17-12(19)7-15-8-18/h2-5,8,11H,6-7H2,1H3,(H,15,18)(H,16,22)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyRKYYORSPBCDVLA-NSHDSACASA-N
XLogP-0.66
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-butoxyanilino)-3-[[2-(methylamino)acetyl]amino]-4-oxobutanoic acid
CID 126657091
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
(3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
CID 20779523
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
[2-(4-methoxyanilino)-2-oxoethyl]carbamic acid
CID 67025275
3-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911900
4-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-3-[(2-formamidoacetyl)amino]-4-oxobutanoic acid
CID 166919985
(2R)-2-hydroxy-N-(4-methoxyphenyl)butanamide
CID 139626636
2-(ethylamino)-N-(4-methoxyphenyl)acetamide
CID 2113294
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
3-[ethyl-[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]propanoic acid
CID 82326722
2-formamido-N-[4-(methylamino)phenyl]acetamide
CID 178056431

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid (CID 144789427) is (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid is COc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC=O)cc1.
What is the InChIKey of (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is RKYYORSPBCDVLA-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O6/c1-23-10-4-2-9(3-5-10)16-14(22)11(6-13(20)21)17-12(19)7-15-8-18/h2-5,8,11H,6-7H2,1H3,(H,15,18)(H,16,22)(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid?
(3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 323.31 g/mol, XLogP of -0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-formamidoacetyl)amino]-4-(4-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 144789427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).