(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid

C14H20N2O4 — CID 70281460

IUPAC(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid
SMILESCC(C)C(=O)N(N)[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-10(2)13(17)16(15)12(14(18)19)9-20-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyGAGQMBZIXRCINT-LBPRGKRZSA-N
MW280.32 g/mol
LogP1.01
Rot. Bonds7

About (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid

(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid (PubChem CID 70281460) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid
PubChem CID70281460
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid
SMILESCC(C)C(=O)N(N)[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-10(2)13(17)16(15)12(14(18)19)9-20-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyGAGQMBZIXRCINT-LBPRGKRZSA-N
XLogP1.01
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid
CID 71421904
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 70401379
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate
CID 44607944
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid (CID 70281460) is (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid is CC(C)C(=O)N(N)[C@@H](COCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid?
The InChIKey is GAGQMBZIXRCINT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(2)13(17)16(15)12(14(18)19)9-20-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid?
(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 70281460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).