(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate

C21H18NO5- — CID 7094528

IUPAC(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)[O-]
InChIInChI=1S/C21H19NO5/c1-12(2)18(20(24)25)22-19(23)15-8-5-7-13(10-15)16-11-14-6-3-4-9-17(14)27-21(16)26/h3-12,18H,1-2H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1
InChIKeyOOZHSSNQJXNZNS-SFHVURJKSA-M
MW364.38 g/mol
LogP1.96
Rot. Bonds5

About (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate

(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate (PubChem CID 7094528) has the molecular formula C21H18NO5- and a molecular weight of 364.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
PubChem CID7094528
Molecular FormulaC21H18NO5-
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)[O-]
InChIInChI=1S/C21H19NO5/c1-12(2)18(20(24)25)22-19(23)15-8-5-7-13(10-15)16-11-14-6-3-4-9-17(14)27-21(16)26/h3-12,18H,1-2H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1
InChIKeyOOZHSSNQJXNZNS-SFHVURJKSA-M
XLogP1.96
TPSA99.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
CID 4838410
N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide
CID 3929937
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate
CID 7094818
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate?
The IUPAC name of (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate (CID 7094528) is (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate.
What is the SMILES notation for (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate?
The canonical SMILES for (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate is CC(C)[C@H](NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)[O-].
What is the InChIKey of (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate?
The InChIKey is OOZHSSNQJXNZNS-SFHVURJKSA-M. The full InChI is InChI=1S/C21H19NO5/c1-12(2)18(20(24)25)22-19(23)15-8-5-7-13(10-15)16-11-14-6-3-4-9-17(14)27-21(16)26/h3-12,18H,1-2H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate?
(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate has a molecular weight of 364.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 7094528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).