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

C16H16ClNO6 — CID 6351888

IUPAC(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)O
InChIInChI=1S/C16H16ClNO6/c1-3-11(15(21)22)18-14(20)5-9-7(2)8-4-10(17)12(19)6-13(8)24-16(9)23/h4,6,11,19H,3,5H2,1-2H3,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeyTWMYLEWXZNZDAE-NSHDSACASA-N
MW353.76 g/mol
LogP1.98
Rot. Bonds5

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

(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid (PubChem CID 6351888) has the molecular formula C16H16ClNO6 and a molecular weight of 353.76 g/mol. Its IUPAC name is (2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
PubChem CID6351888
Molecular FormulaC16H16ClNO6
Molecular Weight353.76 g/mol
Exact Mass353.07
IUPAC Name(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)O
InChIInChI=1S/C16H16ClNO6/c1-3-11(15(21)22)18-14(20)5-9-7(2)8-4-10(17)12(19)6-13(8)24-16(9)23/h4,6,11,19H,3,5H2,1-2H3,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeyTWMYLEWXZNZDAE-NSHDSACASA-N
XLogP1.98
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 51.98
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-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6159801
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
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
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid
CID 3327050
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3827747
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 3789070
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 3741271
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229328
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 3790110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid (CID 6351888) is (2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid is CC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid?
The InChIKey is TWMYLEWXZNZDAE-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClNO6/c1-3-11(15(21)22)18-14(20)5-9-7(2)8-4-10(17)12(19)6-13(8)24-16(9)23/h4,6,11,19H,3,5H2,1-2H3,(H,18,20)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid?
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid has a molecular weight of 353.76 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 6351888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).