N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride

C17H22ClN3O3S — CID 119300211

IUPACN-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-11-10-12(19-16(21)13(18)7-9-24-2)5-6-14(11)20-17(22)15-4-3-8-23-15;/h3-6,8,10,13H,7,9,18H2,1-2H3,(H,19,21)(H,20,22);1H/t13-;/m0./s1
InChIKeyJCRXAKAKHVIXOK-ZOWNYOTGSA-N
MW383.90 g/mol
LogP3.28
Rot. Bonds7

About N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride

N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride (PubChem CID 119300211) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride
PubChem CID119300211
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC NameN-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1.Cl
InChIInChI=1S/C17H21N3O3S.ClH/c1-11-10-12(19-16(21)13(18)7-9-24-2)5-6-14(11)20-17(22)15-4-3-8-23-15;/h3-6,8,10,13H,7,9,18H2,1-2H3,(H,19,21)(H,20,22);1H/t13-;/m0./s1
InChIKeyJCRXAKAKHVIXOK-ZOWNYOTGSA-N
XLogP3.28
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-aminobutanoylamino)-2-methylphenyl]furan-2-carboxamide
CID 119743182
N-[2-methyl-4-(methylamino)phenyl]furan-2-carboxamide
CID 91677831
N-[4-(4-aminobutanoylamino)-2-methylphenyl]furan-2-carboxamide;hydrochloride
CID 119300225
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
N-[4-(3-chloropropanoylamino)-2-methylphenyl]furan-2-carboxamide
CID 4221258
(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119334441
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
N-[2-methyl-4-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1141339
N-[4-(cyclopentylcarbamoylamino)-2-methylphenyl]furan-2-carboxamide
CID 47069326
N-[2-methyl-4-[(3-methylthiophene-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 122132677
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride (CID 119300211) is N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1.Cl.
What is the InChIKey of N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride?
The InChIKey is JCRXAKAKHVIXOK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H21N3O3S.ClH/c1-11-10-12(19-16(21)13(18)7-9-24-2)5-6-14(11)20-17(22)15-4-3-8-23-15;/h3-6,8,10,13H,7,9,18H2,1-2H3,(H,19,21)(H,20,22);1H/t13-;/m0./s1.
What are the key properties of N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride?
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride has a molecular weight of 383.90 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride is sourced from PubChem (CID 119300211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).