(2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid

C9H18N4O2 — CID 129141685

IUPAC(2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid
SMILESC/N=C(\NC[C@H](N)C(=O)O)N1CCCC1
InChIInChI=1S/C9H18N4O2/c1-11-9(13-4-2-3-5-13)12-6-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,11,12)(H,14,15)/t7-/m0/s1
InChIKeySHNATZFFWVGGCK-ZETCQYMHSA-N
MW214.27 g/mol
LogP-0.93
Rot. Bonds3

About (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid

(2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid (PubChem CID 129141685) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid
PubChem CID129141685
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name(2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid
SMILESC/N=C(\NC[C@H](N)C(=O)O)N1CCCC1
InChIInChI=1S/C9H18N4O2/c1-11-9(13-4-2-3-5-13)12-6-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,11,12)(H,14,15)/t7-/m0/s1
InChIKeySHNATZFFWVGGCK-ZETCQYMHSA-N
XLogP-0.93
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid (CID 129141685) is (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid is C/N=C(\NC[C@H](N)C(=O)O)N1CCCC1.
What is the InChIKey of (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid?
The InChIKey is SHNATZFFWVGGCK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N4O2/c1-11-9(13-4-2-3-5-13)12-6-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,11,12)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid?
(2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid has a molecular weight of 214.27 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propanoic acid is sourced from PubChem (CID 129141685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).