2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one

C15H18N2O6S — CID 174709823

IUPAC2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)ccc12.NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H8O3.C5H10N2O3S/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;6-3(2-11)5(10)7-1-4(8)9/h2-5,11H,1H3;3,11H,1-2,6H2,(H,7,10)(H,8,9)
InChIKeyADJGRVSLDVEONV-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.25
Rot. Bonds4

About 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one

2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one (PubChem CID 174709823) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one
PubChem CID174709823
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)ccc12.NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H8O3.C5H10N2O3S/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;6-3(2-11)5(10)7-1-4(8)9/h2-5,11H,1H3;3,11H,1-2,6H2,(H,7,10)(H,8,9)
InChIKeyADJGRVSLDVEONV-UHFFFAOYSA-N
XLogP0.25
TPSA142.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetic acid
CID 728602
sodium;hydride;7-hydroxy-4-methylchromen-2-one
CID 172995509
7-hydroxy-4-methylchromen-2-one;methanesulfonic acid
CID 88677960
7-hydroxy-4-methylchromen-2-one;prop-2-enoic acid
CID 87246461
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819
ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one
CID 18475292
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
2-aminoacetic acid;7-amino-4-methylchromen-2-one;hydrochloride
CID 87630650
7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)
CID 174593861
7-amino-4-methylchromen-2-one;(2S)-2-amino-4-methylpentanoic acid
CID 87290425
2,5-diamino-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 74319438

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one (CID 174709823) is 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(O)ccc12.NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one?
The InChIKey is ADJGRVSLDVEONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3.C5H10N2O3S/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;6-3(2-11)5(10)7-1-4(8)9/h2-5,11H,1H3;3,11H,1-2,6H2,(H,7,10)(H,8,9).
What are the key properties of 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one?
2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one has a molecular weight of 354.38 g/mol, XLogP of 0.25, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 174709823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).