methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate

C9H16ClN3O3 — CID 71718659

IUPACmethyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate
SMILESCOC(=O)[C@H](CC/N=C(/N)CCl)NC(C)=O
InChIInChI=1S/C9H16ClN3O3/c1-6(14)13-7(9(15)16-2)3-4-12-8(11)5-10/h7H,3-5H2,1-2H3,(H2,11,12)(H,13,14)/t7-/m0/s1
InChIKeyWDTQRWSQAVPYRA-ZETCQYMHSA-N
MW249.70 g/mol
LogP-0.35
Rot. Bonds6

About methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate

methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate (PubChem CID 71718659) has the molecular formula C9H16ClN3O3 and a molecular weight of 249.70 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate
PubChem CID71718659
Molecular FormulaC9H16ClN3O3
Molecular Weight249.70 g/mol
Exact Mass249.09
IUPAC Namemethyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate
SMILESCOC(=O)[C@H](CC/N=C(/N)CCl)NC(C)=O
InChIInChI=1S/C9H16ClN3O3/c1-6(14)13-7(9(15)16-2)3-4-12-8(11)5-10/h7H,3-5H2,1-2H3,(H2,11,12)(H,13,14)/t7-/m0/s1
InChIKeyWDTQRWSQAVPYRA-ZETCQYMHSA-N
XLogP-0.35
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
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CID 157010257
methyl (2S)-2-acetamidobutanoate
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methyl 2-acetamido-4-cyanobutanoate
CID 88774072
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
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methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-acetyloxypropanoate
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methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate (CID 71718659) is methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate is COC(=O)[C@H](CC/N=C(/N)CCl)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate?
The InChIKey is WDTQRWSQAVPYRA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16ClN3O3/c1-6(14)13-7(9(15)16-2)3-4-12-8(11)5-10/h7H,3-5H2,1-2H3,(H2,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate?
methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate has a molecular weight of 249.70 g/mol, XLogP of -0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-[(1-amino-2-chloroethylidene)amino]butanoate is sourced from PubChem (CID 71718659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).