(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid

C21H21NO4 — CID 167499263

IUPAC(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)[C@@H](C)CC(=O)O)ccc12
InChIInChI=1S/C21H21NO4/c1-13-6-4-5-7-16(13)18-12-21(25)26-19-11-15(8-9-17(18)19)22(3)14(2)10-20(23)24/h4-9,11-12,14H,10H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyUVPJSSSEQFLQML-AWEZNQCLSA-N
MW351.40 g/mol
LogP4.07
Rot. Bonds5

About (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid

(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid (PubChem CID 167499263) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
PubChem CID167499263
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)[C@@H](C)CC(=O)O)ccc12
InChIInChI=1S/C21H21NO4/c1-13-6-4-5-7-16(13)18-12-21(25)26-19-11-15(8-9-17(18)19)22(3)14(2)10-20(23)24/h4-9,11-12,14H,10H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyUVPJSSSEQFLQML-AWEZNQCLSA-N
XLogP4.07
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498989
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
CID 167498968
CID 167498968
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid (CID 167499263) is (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid is Cc1ccccc1-c1cc(=O)oc2cc(N(C)[C@@H](C)CC(=O)O)ccc12.
What is the InChIKey of (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
The InChIKey is UVPJSSSEQFLQML-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-6-4-5-7-16(13)18-12-21(25)26-19-11-15(8-9-17(18)19)22(3)14(2)10-20(23)24/h4-9,11-12,14H,10H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid has a molecular weight of 351.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid is sourced from PubChem (CID 167499263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).