(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid

C9H16N2O4 — CID 89273133

IUPAC(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)CNC=O
InChIInChI=1S/C9H16N2O4/c1-6(2)8(9(14)15)11(3)7(13)4-10-5-12/h5-6,8H,4H2,1-3H3,(H,10,12)(H,14,15)/t8-/m0/s1
InChIKeyHRNKVRYROCYMKN-QMMMGPOBSA-N
MW216.24 g/mol
LogP-0.70
Rot. Bonds6

About (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid

(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid (PubChem CID 89273133) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid
PubChem CID89273133
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)CNC=O
InChIInChI=1S/C9H16N2O4/c1-6(2)8(9(14)15)11(3)7(13)4-10-5-12/h5-6,8H,4H2,1-3H3,(H,10,12)(H,14,15)/t8-/m0/s1
InChIKeyHRNKVRYROCYMKN-QMMMGPOBSA-N
XLogP-0.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoic acid
CID 89273190
(2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid
CID 15677270
2-[3-(dimethylamino)propanoyl-methylamino]-3-methylbutanoic acid
CID 110834656
(4S)-4-[(2-formamidoacetyl)-methylamino]-N,2,5-trimethylhex-2-enamide
CID 123780074
(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 123156342
N-[(E,3S)-6-(azepan-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273306
benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
CID 160541168
3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid
CID 110837449
(2R)-2-[(2-aminoacetyl)-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 87582497
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid (CID 89273133) is (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)CNC=O.
What is the InChIKey of (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid?
The InChIKey is HRNKVRYROCYMKN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-6(2)8(9(14)15)11(3)7(13)4-10-5-12/h5-6,8H,4H2,1-3H3,(H,10,12)(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid?
(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 89273133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).