(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene

C20H27NO3 — CID 70097248

IUPAC(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
SMILESCC(C)C[C@H](N)C(=O)O.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H14O.C6H13NO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-4(2)3-5(7)6(8)9/h1-10H,11-12H2;4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1
InChIKeyZZTGAOMDKNSNFE-ZSCHJXSPSA-N
MW329.44 g/mol
LogP3.85
Rot. Bonds7

About (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene

(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene (PubChem CID 70097248) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
PubChem CID70097248
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
SMILESCC(C)C[C@H](N)C(=O)O.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H14O.C6H13NO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-4(2)3-5(7)6(8)9/h1-10H,11-12H2;4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1
InChIKeyZZTGAOMDKNSNFE-ZSCHJXSPSA-N
XLogP3.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
(2S)-2-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 67608123
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid
CID 70255387
CID 87647467
CID 87647467
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
2-amino-4-hydroxy-4-phenylmethoxybutanoic acid
CID 130311408

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene?
The IUPAC name of (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene (CID 70097248) is (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene.
What is the SMILES notation for (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene?
The canonical SMILES for (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene is CC(C)C[C@H](N)C(=O)O.c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene?
The InChIKey is ZZTGAOMDKNSNFE-ZSCHJXSPSA-N. The full InChI is InChI=1S/C14H14O.C6H13NO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-4(2)3-5(7)6(8)9/h1-10H,11-12H2;4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene?
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene has a molecular weight of 329.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene is sourced from PubChem (CID 70097248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).