(2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid

C13H17NO4 — CID 54362157

IUPAC(2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)C(=O)ONCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(2)11(12(15)16)13(17)18-14-8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyUNGBITJTNFFFIE-NSHDSACASA-N
MW251.28 g/mol
LogP1.59
Rot. Bonds6

About (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid

(2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid (PubChem CID 54362157) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid
PubChem CID54362157
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)C(=O)ONCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(2)11(12(15)16)13(17)18-14-8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyUNGBITJTNFFFIE-NSHDSACASA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(benzylamino) hexanedioate
CID 90108260
azane;(benzylamino) 2-phenylacetate
CID 174695749
(2R)-2-amino-N-[[4-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 119286412
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid
CID 91066974
dimethyl 2-(benzylamino)propanedioate
CID 562185
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid (CID 54362157) is (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)C(=O)ONCc1ccccc1.
What is the InChIKey of (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid?
The InChIKey is UNGBITJTNFFFIE-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)13(17)18-14-8-10-6-4-3-5-7-10/h3-7,9,11,14H,8H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid?
(2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)oxycarbonyl-3-methylbutanoic acid is sourced from PubChem (CID 54362157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).