(2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid

C13H19NO3 — CID 54555085

IUPAC(2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid
SMILESCC(C)C[C@H](NOCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-10(2)8-12(13(15)16)14-17-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyZMPHUKGWQPAWBD-LBPRGKRZSA-N
MW237.30 g/mol
LogP2.21
Rot. Bonds7

About (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid

(2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid (PubChem CID 54555085) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid
PubChem CID54555085
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid
SMILESCC(C)C[C@H](NOCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19NO3/c1-10(2)8-12(13(15)16)14-17-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyZMPHUKGWQPAWBD-LBPRGKRZSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-amino-3-methylbutanoate
CID 6950584
2-(benzyloxyamino)-N-hydroxy-3-methylpentanamide
CID 16721024
2-(benzyloxyamino)-N-hydroxyhexanamide
CID 44423686
(2S,4R)-2-amino-4-[3-oxo-3-(phenylmethoxyamino)propyl]pentanedioic acid
CID 71574834
Benzyl 2-amino-4-methylpentanoate
CID 102682
3-(Hydroxymethyl)-phenylalanine
CID 67059715
L-Valine benzyl ester hydrochloride
CID 11601206
Benzyl L-leucinate
CID 6451313
D-Valine, phenylmethyl ester
CID 7350007
benzyl (2S,3S)-2-amino-3-methylpentanoate
CID 7350013
benzyl (2S)-2-amino-4-methylpentanoate hydrochloride
CID 12928659
Glycine, N-(phenylmethoxy)-
CID 322231

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid (CID 54555085) is (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid is CC(C)C[C@H](NOCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid?
The InChIKey is ZMPHUKGWQPAWBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(2)8-12(13(15)16)14-17-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid?
(2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(phenylmethoxyamino)pentanoic acid is sourced from PubChem (CID 54555085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).