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

C18H21N3O7 — CID 6851182

IUPAC(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
SMILESCc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H21N3O7/c1-9-11-5-4-10(22)7-14(11)28-17(26)12(9)8-15(23)21-13(16(24)25)3-2-6-20-18(19)27/h4-5,7,13,22H,2-3,6,8H2,1H3,(H,21,23)(H,24,25)(H3,19,20,27)/t13-/m0/s1
InChIKeyDLSPEGRJURWCRI-ZDUSSCGKSA-N
MW391.38 g/mol
LogP0.37
Rot. Bonds8

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

(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid (PubChem CID 6851182) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
PubChem CID6851182
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
SMILESCc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C18H21N3O7/c1-9-11-5-4-10(22)7-14(11)28-17(26)12(9)8-15(23)21-13(16(24)25)3-2-6-20-18(19)27/h4-5,7,13,22H,2-3,6,8H2,1H3,(H,21,23)(H,24,25)(H3,19,20,27)/t13-/m0/s1
InChIKeyDLSPEGRJURWCRI-ZDUSSCGKSA-N
XLogP0.37
TPSA171.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.37
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-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
CID 6851429
5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 3741271
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
CID 6351511
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
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
(2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-[[(2R)-2-aminopropanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 139600270
N-[(2,4-dimethoxyphenyl)methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6236159
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid (CID 6851182) is (2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid is Cc1c(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is DLSPEGRJURWCRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-9-11-5-4-10(22)7-14(11)28-17(26)12(9)8-15(23)21-13(16(24)25)3-2-6-20-18(19)27/h4-5,7,13,22H,2-3,6,8H2,1H3,(H,21,23)(H,24,25)(H3,19,20,27)/t13-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 391.38 g/mol, XLogP of 0.37, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 6851182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).