(2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid

C6H11N3O4 — CID 54309771

IUPAC(2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(N=O)C(N)=O
InChIInChI=1S/C6H11N3O4/c1-3(2)4(5(10)11)9(8-13)6(7)12/h3-4H,1-2H3,(H2,7,12)(H,10,11)/t4-/m0/s1
InChIKeySKBKTVDWVCPHTF-BYPYZUCNSA-N
MW189.17 g/mol
LogP0.16
Rot. Bonds4

About (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid

(2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid (PubChem CID 54309771) has the molecular formula C6H11N3O4 and a molecular weight of 189.17 g/mol. Its IUPAC name is (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid
PubChem CID54309771
Molecular FormulaC6H11N3O4
Molecular Weight189.17 g/mol
Exact Mass189.07
IUPAC Name(2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(N=O)C(N)=O
InChIInChI=1S/C6H11N3O4/c1-3(2)4(5(10)11)9(8-13)6(7)12/h3-4H,1-2H3,(H2,7,12)(H,10,11)/t4-/m0/s1
InChIKeySKBKTVDWVCPHTF-BYPYZUCNSA-N
XLogP0.16
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[carbamoyl(nitroso)amino]-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

methyl 2-[carbamoyl(nitroso)amino]propanoate
CID 21122077
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250
2-[carbamoyl(fluoro)amino]propanoic acid
CID 21124021
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
3-methyl-2-[methyl(pentan-2-yl)amino]butanoic acid
CID 43572314
2-[1-cyclopropylethyl(methyl)amino]-3-methylbutanoic acid
CID 43569337
2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375
(2R)-2-aminopropanoic acid;phosphane
CID 157319334
tris(2-aminopropanoic acid);cobalt
CID 50909705
CID 86589108
CID 86589108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid (CID 54309771) is (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(N=O)C(N)=O.
What is the InChIKey of (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid?
The InChIKey is SKBKTVDWVCPHTF-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11N3O4/c1-3(2)4(5(10)11)9(8-13)6(7)12/h3-4H,1-2H3,(H2,7,12)(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid?
(2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid has a molecular weight of 189.17 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[carbamoyl(nitroso)amino]-3-methylbutanoic acid is sourced from PubChem (CID 54309771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).