2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid

C18H20ClNO6 — CID 6159801

IUPAC2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)O
InChIInChI=1S/C18H20ClNO6/c1-4-8(2)16(17(23)24)20-15(22)6-11-9(3)10-5-12(19)13(21)7-14(10)26-18(11)25/h5,7-8,16,21H,4,6H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyZZUQVRYNXNEOCB-UHFFFAOYSA-N
MW381.81 g/mol
LogP2.62
Rot. Bonds6

About 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid

2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 6159801) has the molecular formula C18H20ClNO6 and a molecular weight of 381.81 g/mol. Its IUPAC name is 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID6159801
Molecular FormulaC18H20ClNO6
Molecular Weight381.81 g/mol
Exact Mass381.10
IUPAC Name2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)O
InChIInChI=1S/C18H20ClNO6/c1-4-8(2)16(17(23)24)20-15(22)6-11-9(3)10-5-12(19)13(21)7-14(10)26-18(11)25/h5,7-8,16,21H,4,6H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyZZUQVRYNXNEOCB-UHFFFAOYSA-N
XLogP2.62
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 52.62
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

(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6352141
3-methyl-2-[[2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 3492051
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 6216930
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229328
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 3789070

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid (CID 6159801) is 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)O.
What is the InChIKey of 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is ZZUQVRYNXNEOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO6/c1-4-8(2)16(17(23)24)20-15(22)6-11-9(3)10-5-12(19)13(21)7-14(10)26-18(11)25/h5,7-8,16,21H,4,6H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 381.81 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 6159801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).