(2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid

C16H25NO3 — CID 122037606

IUPAC(2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid
SMILESCOCC(CC(C)C)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-12(2)9-14(11-20-3)17-15(16(18)19)10-13-7-5-4-6-8-13/h4-8,12,14-15,17H,9-11H2,1-3H3,(H,18,19)/t14?,15-/m0/s1
InChIKeyRKHJQEGZBZHDPK-LOACHALJSA-N
MW279.38 g/mol
LogP2.33
Rot. Bonds9

About (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid

(2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid (PubChem CID 122037606) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid
PubChem CID122037606
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid
SMILESCOCC(CC(C)C)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-12(2)9-14(11-20-3)17-15(16(18)19)10-13-7-5-4-6-8-13/h4-8,12,14-15,17H,9-11H2,1-3H3,(H,18,19)/t14?,15-/m0/s1
InChIKeyRKHJQEGZBZHDPK-LOACHALJSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(1-methoxy-3-phenylpropan-2-yl)amino]-3-phenylpropanoic acid
CID 122037947
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
2-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanoic acid
CID 67284187
bis(2-acetamido-3-phenylpropanoic acid);1-[(2R)-1,1-dimethoxy-4-methylpentan-2-yl]-2-[(2S)-1,1-dimethoxy-4-methylpentan-2-yl]hydrazine
CID 173494657
(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid
CID 142163724
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2R)-2-[bis(2-methoxyethyl)carbamoylamino]-3-phenylpropanoic acid
CID 120913356
(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79280917
(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 54312155
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid (CID 122037606) is (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid is COCC(CC(C)C)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid?
The InChIKey is RKHJQEGZBZHDPK-LOACHALJSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)9-14(11-20-3)17-15(16(18)19)10-13-7-5-4-6-8-13/h4-8,12,14-15,17H,9-11H2,1-3H3,(H,18,19)/t14?,15-/m0/s1.
What are the key properties of (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid?
(2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methoxy-4-methylpentan-2-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).