N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride

C17H26ClN3O3S — CID 119305197

IUPACN-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cccc(NC(=O)C2CCCO2)c1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-24-9-7-14(18)16(21)19-11-12-4-2-5-13(10-12)20-17(22)15-6-3-8-23-15;/h2,4-5,10,14-15H,3,6-9,11,18H2,1H3,(H,19,21)(H,20,22);1H/t14-,15?;/m0./s1
InChIKeyJZWVFZQPDYMWPW-QDVCFFRGSA-N
MW387.93 g/mol
LogP1.92
Rot. Bonds8

About N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride

N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 119305197) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID119305197
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC NameN-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cccc(NC(=O)C2CCCO2)c1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-24-9-7-14(18)16(21)19-11-12-4-2-5-13(10-12)20-17(22)15-6-3-8-23-15;/h2,4-5,10,14-15H,3,6-9,11,18H2,1H3,(H,19,21)(H,20,22);1H/t14-,15?;/m0./s1
InChIKeyJZWVFZQPDYMWPW-QDVCFFRGSA-N
XLogP1.92
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305205
3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305129
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride
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N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
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N-[3-[[(2-aminobenzoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119945005
N-[3-[(4-aminobutanoylamino)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305213
N-[3-[[(3-methylphenyl)methylcarbamoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 47758963
N-[3-[[2-(2,2,2-trifluoroethoxy)propanoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 47898268
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid
CID 119182538
N-[3-[(2-aminopentanoylamino)methyl]phenyl]cyclopentanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride (CID 119305197) is N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride is CSCC[C@H](N)C(=O)NCc1cccc(NC(=O)C2CCCO2)c1.Cl.
What is the InChIKey of N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is JZWVFZQPDYMWPW-QDVCFFRGSA-N. The full InChI is InChI=1S/C17H25N3O3S.ClH/c1-24-9-7-14(18)16(21)19-11-12-4-2-5-13(10-12)20-17(22)15-6-3-8-23-15;/h2,4-5,10,14-15H,3,6-9,11,18H2,1H3,(H,19,21)(H,20,22);1H/t14-,15?;/m0./s1.
What are the key properties of N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride?
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 387.93 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119305197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).