(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide

C14H16N2O3S — CID 71774819

IUPAC(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCS)ccc12
InChIInChI=1S/C14H16N2O3S/c1-8-6-13(17)19-12-7-9(2-3-10(8)12)16-14(18)11(15)4-5-20/h2-3,6-7,11,20H,4-5,15H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyZPZKELQERPUORO-NSHDSACASA-N
MW292.36 g/mol
LogP1.69
Rot. Bonds4

About (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide

(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide (PubChem CID 71774819) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
PubChem CID71774819
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCS)ccc12
InChIInChI=1S/C14H16N2O3S/c1-8-6-13(17)19-12-7-9(2-3-10(8)12)16-14(18)11(15)4-5-20/h2-3,6-7,11,20H,4-5,15H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyZPZKELQERPUORO-NSHDSACASA-N
XLogP1.69
TPSA85.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438
(2S)-2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide;hydrochloride
CID 129319301
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
tert-butyl (3R)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate
CID 122173666
benzyl (3S)-3-amino-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoate;hydrochloride
CID 74889748
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-N'-tritylbutanediamide
CID 102005856
tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 112758124
N-(4-methyl-2-oxochromen-7-yl)-2-phenylpentanamide
CID 16551195
(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
CID 102186404
N-(4-methyl-2-oxochromen-7-yl)-2-morpholin-4-ylpropanamide
CID 171915554
[(2S)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]azanium
CID 7408691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide (CID 71774819) is (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide is Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCS)ccc12.
What is the InChIKey of (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide?
The InChIKey is ZPZKELQERPUORO-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-6-13(17)19-12-7-9(2-3-10(8)12)16-14(18)11(15)4-5-20/h2-3,6-7,11,20H,4-5,15H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide?
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide has a molecular weight of 292.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide is sourced from PubChem (CID 71774819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).