2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid

C14H17N3O3S — CID 60919980

IUPAC2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
SMILESN#CCN(C(=O)CSCCC(N)C(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O3S/c15-7-8-17(11-4-2-1-3-5-11)13(18)10-21-9-6-12(16)14(19)20/h1-5,12H,6,8-10,16H2,(H,19,20)
InChIKeyNBOQFXSDZSBJSO-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.08
Rot. Bonds8

About 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60919980) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60919980
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
SMILESN#CCN(C(=O)CSCCC(N)C(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O3S/c15-7-8-17(11-4-2-1-3-5-11)13(18)10-21-9-6-12(16)14(19)20/h1-5,12H,6,8-10,16H2,(H,19,20)
InChIKeyNBOQFXSDZSBJSO-UHFFFAOYSA-N
XLogP1.08
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide
CID 66211056
N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
CID 106672579
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230784
2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 29432216
2-[(3R)-3-aminopiperidin-1-yl]-N-(cyanomethyl)-N-phenylacetamide
CID 102984942
2-amino-4-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 60929403
2-amino-4-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933249
2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64616094
(2S)-2-amino-4-(2-imino-2-phenylethyl)sulfanylbutanoic acid
CID 174435994
N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide
CID 112777798
N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706051

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid (CID 60919980) is 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid is N#CCN(C(=O)CSCCC(N)C(=O)O)c1ccccc1.
What is the InChIKey of 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is NBOQFXSDZSBJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-7-8-17(11-4-2-1-3-5-11)13(18)10-21-9-6-12(16)14(19)20/h1-5,12H,6,8-10,16H2,(H,19,20).
What are the key properties of 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 307.38 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60919980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).