(2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid

C14H20N2O4 — CID 106114004

IUPAC(2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid
SMILESCOC(CN)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-20-12(9-15)13(17)16-11(14(18)19)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1
InChIKeyDIWQOLBXCJKFJO-PXYINDEMSA-N
MW280.32 g/mol
LogP0.16
Rot. Bonds8

About (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid

(2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid (PubChem CID 106114004) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid
PubChem CID106114004
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid
SMILESCOC(CN)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-20-12(9-15)13(17)16-11(14(18)19)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1
InChIKeyDIWQOLBXCJKFJO-PXYINDEMSA-N
XLogP0.16
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(aminomethyl)pentanoylamino]-4-phenylbutanoic acid
CID 104983409
(2S)-2-[(3-amino-2-methoxypropanoyl)amino]hexanoic acid
CID 106114110
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
2-[(3-amino-2-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 114145147
3-amino-2-methoxy-N-(1-phenylethyl)propanamide
CID 106110983
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
(2R)-2-[(3-amino-2-methoxypropanoyl)amino]-4-methylpentanoic acid
CID 106112659
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
3-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methoxypropanamide
CID 106114237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid (CID 106114004) is (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid is COC(CN)C(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid?
The InChIKey is DIWQOLBXCJKFJO-PXYINDEMSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-12(9-15)13(17)16-11(14(18)19)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid?
(2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 106114004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).