(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid

C13H17NO4 — CID 174326736

IUPAC(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(2)12(13(16)17)14(9-15)18-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyYUJWPKMKXDECDO-LBPRGKRZSA-N
MW251.28 g/mol
LogP1.69
Rot. Bonds7

About (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid

(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid (PubChem CID 174326736) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
PubChem CID174326736
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(2)12(13(16)17)14(9-15)18-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyYUJWPKMKXDECDO-LBPRGKRZSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoic acid
CID 123848169
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
2-[[formyl(phenylmethoxy)amino]methyl]-4-methylpentanoic acid
CID 19367512
(4S)-4-[formyl(phenylmethoxy)amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 97050480
N-methyl-N-phenylmethoxyformamide
CID 57089495
2-[5-[formyl(phenylmethoxy)amino]hexanoylamino]benzamide
CID 90833679
bis[(4-carbamoylphenyl)-[formyl(phenylmethoxy)amino]methoxy]-oxophosphanium
CID 118309538
N-[(1S)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]-N-phenylmethoxyformamide
CID 87482906
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
4-[formyl(phenylmethoxy)amino]-2-hydroxybutanoic acid
CID 21475226
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide
CID 88613353
2-(N-formyl-4-hydroxyanilino)-3-methylbutanoic acid
CID 20848459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid (CID 174326736) is (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid?
The InChIKey is YUJWPKMKXDECDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10(2)12(13(16)17)14(9-15)18-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid?
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid is sourced from PubChem (CID 174326736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).