(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid

C19H23N3O7 — CID 6851429

IUPAC(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
SMILESCc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H23N3O7/c1-10-12-5-4-11(23)9-15(12)29-18(27)13(10)6-7-16(24)22-14(17(25)26)3-2-8-21-19(20)28/h4-5,9,14,23H,2-3,6-8H2,1H3,(H,22,24)(H,25,26)(H3,20,21,28)/t14-/m0/s1
InChIKeyJKCMWTVELNNQTF-AWEZNQCLSA-N
MW405.41 g/mol
LogP0.76
Rot. Bonds9

About (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid (PubChem CID 6851429) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
PubChem CID6851429
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
SMILESCc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H23N3O7/c1-10-12-5-4-11(23)9-15(12)29-18(27)13(10)6-7-16(24)22-14(17(25)26)3-2-8-21-19(20)28/h4-5,9,14,23H,2-3,6-8H2,1H3,(H,22,24)(H,25,26)(H3,20,21,28)/t14-/m0/s1
InChIKeyJKCMWTVELNNQTF-AWEZNQCLSA-N
XLogP0.76
TPSA171.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 6851182
5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3716419
5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 71950305
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 6851200
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901
5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 3741271
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925
3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 6217397

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid (CID 6851429) is (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid is Cc1c(CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid?
The InChIKey is JKCMWTVELNNQTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O7/c1-10-12-5-4-11(23)9-15(12)29-18(27)13(10)6-7-16(24)22-14(17(25)26)3-2-8-21-19(20)28/h4-5,9,14,23H,2-3,6-8H2,1H3,(H,22,24)(H,25,26)(H3,20,21,28)/t14-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid has a molecular weight of 405.41 g/mol, XLogP of 0.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 6851429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).