4-formamido-3-methyl-2-phenylmethoxybutanoic acid

C13H17NO4 — CID 174622466

IUPAC4-formamido-3-methyl-2-phenylmethoxybutanoic acid
SMILESCC(CNC=O)C(OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-10(7-14-9-15)12(13(16)17)18-8-11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyANQZQPDHHKHPQG-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.04
Rot. Bonds8

About 4-formamido-3-methyl-2-phenylmethoxybutanoic acid

4-formamido-3-methyl-2-phenylmethoxybutanoic acid (PubChem CID 174622466) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-formamido-3-methyl-2-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name4-formamido-3-methyl-2-phenylmethoxybutanoic acid
PubChem CID174622466
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-formamido-3-methyl-2-phenylmethoxybutanoic acid
SMILESCC(CNC=O)C(OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-10(7-14-9-15)12(13(16)17)18-8-11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyANQZQPDHHKHPQG-UHFFFAOYSA-N
XLogP1.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-methyl-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoic acid
CID 67806638
(2R,3R)-4-azido-3-methyl-2-phenylmethoxybutanoic acid
CID 157294780
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
methanol;3-phenylmethoxybutanal
CID 170758415
4-(4-fluorophenyl)-5-formamido-2-phenylmethoxypentanoic acid
CID 57428193
(2S,3R)-2,3-bis(phenylmethoxy)-4-(phenylmethoxycarbonylamino)butanoic acid
CID 70815205
2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one
CID 102020012

Frequently Asked Questions

What is the IUPAC name of 4-formamido-3-methyl-2-phenylmethoxybutanoic acid?
The IUPAC name of 4-formamido-3-methyl-2-phenylmethoxybutanoic acid (CID 174622466) is 4-formamido-3-methyl-2-phenylmethoxybutanoic acid.
What is the SMILES notation for 4-formamido-3-methyl-2-phenylmethoxybutanoic acid?
The canonical SMILES for 4-formamido-3-methyl-2-phenylmethoxybutanoic acid is CC(CNC=O)C(OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-formamido-3-methyl-2-phenylmethoxybutanoic acid?
The InChIKey is ANQZQPDHHKHPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10(7-14-9-15)12(13(16)17)18-8-11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-formamido-3-methyl-2-phenylmethoxybutanoic acid?
4-formamido-3-methyl-2-phenylmethoxybutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formamido-3-methyl-2-phenylmethoxybutanoic acid is sourced from PubChem (CID 174622466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).