(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid

C18H18N2O8 — CID 102186404

IUPAC(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](CC(=O)O)NC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C18H18N2O8/c1-9-6-17(26)28-13-7-10(2-3-11(9)13)19-18(27)12(8-16(24)25)20-14(21)4-5-15(22)23/h2-3,6-7,12H,4-5,8H2,1H3,(H,19,27)(H,20,21)(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyLWBYOWDYXXNJKF-GFCCVEGCSA-N
MW390.35 g/mol
LogP0.86
Rot. Bonds8

About (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid

(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid (PubChem CID 102186404) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
PubChem CID102186404
Molecular FormulaC18H18N2O8
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](CC(=O)O)NC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C18H18N2O8/c1-9-6-17(26)28-13-7-10(2-3-11(9)13)19-18(27)12(8-16(24)25)20-14(21)4-5-15(22)23/h2-3,6-7,12H,4-5,8H2,1H3,(H,19,27)(H,20,21)(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyLWBYOWDYXXNJKF-GFCCVEGCSA-N
XLogP0.86
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 142146239
(4S)-4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 142016615
(4S)-4-[(2-acetamido-3-carboxypropanoyl)amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 146968667
azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
CID 170653162
(4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 87640237
4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 134081816
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid
CID 2756064
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
2-methyl-N-[4-[3-[(4-methyl-2-oxochromen-7-yl)amino]-3-oxopropyl]phenyl]propanamide
CID 134132292
4-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 125032891
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
N-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide
CID 16551195

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid (CID 102186404) is (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid is Cc1cc(=O)oc2cc(NC(=O)[C@@H](CC(=O)O)NC(=O)CCC(=O)O)ccc12.
What is the InChIKey of (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
The InChIKey is LWBYOWDYXXNJKF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O8/c1-9-6-17(26)28-13-7-10(2-3-11(9)13)19-18(27)12(8-16(24)25)20-14(21)4-5-15(22)23/h2-3,6-7,12H,4-5,8H2,1H3,(H,19,27)(H,20,21)(H,22,23)(H,24,25)/t12-/m1/s1.
What are the key properties of (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid?
(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid has a molecular weight of 390.35 g/mol, XLogP of 0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 102186404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).