methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride

C17H21ClN2O3S — CID 67565270

IUPACmethyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride
SMILESCOC(=O)[C@H](CC(N)SC)NC(=O)c1cccc2ccccc12.Cl
InChIInChI=1S/C17H20N2O3S.ClH/c1-22-17(21)14(10-15(18)23-2)19-16(20)13-9-5-7-11-6-3-4-8-12(11)13;/h3-9,14-15H,10,18H2,1-2H3,(H,19,20);1H/t14-,15?;/m0./s1
InChIKeyVYRUJAIYACNFEH-QDVCFFRGSA-N
MW368.89 g/mol
LogP2.57
Rot. Bonds6

About methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride

methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride (PubChem CID 67565270) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride
PubChem CID67565270
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Namemethyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride
SMILESCOC(=O)[C@H](CC(N)SC)NC(=O)c1cccc2ccccc12.Cl
InChIInChI=1S/C17H20N2O3S.ClH/c1-22-17(21)14(10-15(18)23-2)19-16(20)13-9-5-7-11-6-3-4-8-12(11)13;/h3-9,14-15H,10,18H2,1-2H3,(H,19,20);1H/t14-,15?;/m0./s1
InChIKeyVYRUJAIYACNFEH-QDVCFFRGSA-N
XLogP2.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-(naphthalene-1-carbonylamino)propanoic acid
CID 70817249
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328
methyl (2R)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 90972320
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 59948439
ethyl (2S)-3-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)propanoate
CID 22093441
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 3-hydroxy-2-(quinoline-5-carbonylamino)propanoate
CID 43422482

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride?
The IUPAC name of methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride (CID 67565270) is methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride?
The canonical SMILES for methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride is COC(=O)[C@H](CC(N)SC)NC(=O)c1cccc2ccccc12.Cl.
What is the InChIKey of methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride?
The InChIKey is VYRUJAIYACNFEH-QDVCFFRGSA-N. The full InChI is InChI=1S/C17H20N2O3S.ClH/c1-22-17(21)14(10-15(18)23-2)19-16(20)13-9-5-7-11-6-3-4-8-12(11)13;/h3-9,14-15H,10,18H2,1-2H3,(H,19,20);1H/t14-,15?;/m0./s1.
What are the key properties of methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride?
methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride has a molecular weight of 368.89 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride is sourced from PubChem (CID 67565270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).