(2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid

C14H14N2O5 — CID 127256276

IUPAC(2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
SMILESCc1cc(=O)oc2cc(N[C@@H](CC(N)=O)C(=O)O)ccc12
InChIInChI=1S/C14H14N2O5/c1-7-4-13(18)21-11-5-8(2-3-9(7)11)16-10(14(19)20)6-12(15)17/h2-5,10,16H,6H2,1H3,(H2,15,17)(H,19,20)/t10-/m0/s1
InChIKeyRXCVMNIPMMROFD-JTQLQIEISA-N
MW290.28 g/mol
LogP0.84
Rot. Bonds5

About (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid (PubChem CID 127256276) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
PubChem CID127256276
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
SMILESCc1cc(=O)oc2cc(N[C@@H](CC(N)=O)C(=O)O)ccc12
InChIInChI=1S/C14H14N2O5/c1-7-4-13(18)21-11-5-8(2-3-9(7)11)16-10(14(19)20)6-12(15)17/h2-5,10,16H,6H2,1H3,(H2,15,17)(H,19,20)/t10-/m0/s1
InChIKeyRXCVMNIPMMROFD-JTQLQIEISA-N
XLogP0.84
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
CID 102186404
7-anilino-4-methylchromen-2-one
CID 804341
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498735
(2S)-5-(diaminomethylideneamino)-N-(4-methyl-2-oxochromen-7-yl)-2-(phenacylamino)pentanamide
CID 25255458
4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
CID 134155841
azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
CID 170653162
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757
2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid (CID 127256276) is (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid is Cc1cc(=O)oc2cc(N[C@@H](CC(N)=O)C(=O)O)ccc12.
What is the InChIKey of (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
The InChIKey is RXCVMNIPMMROFD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N2O5/c1-7-4-13(18)21-11-5-8(2-3-9(7)11)16-10(14(19)20)6-12(15)17/h2-5,10,16H,6H2,1H3,(H2,15,17)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 127256276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).