(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid

C16H24N2O4 — CID 71421904

IUPAC(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid
SMILESCC(C)[C@@H](N)C(=O)N(C)[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-11(2)14(17)15(19)18(3)13(16(20)21)10-22-9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyTYBHAHPGFHJCPH-UONOGXRCSA-N
MW308.38 g/mol
LogP1.10
Rot. Bonds8

About (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid

(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid (PubChem CID 71421904) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid
PubChem CID71421904
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid
SMILESCC(C)[C@@H](N)C(=O)N(C)[C@@H](COCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-11(2)14(17)15(19)18(3)13(16(20)21)10-22-9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyTYBHAHPGFHJCPH-UONOGXRCSA-N
XLogP1.10
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[amino(2-methylpropanoyl)amino]-3-phenylmethoxypropanoic acid
CID 70281460
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
(2S)-2-[[2-[[(2R)-3,3-dimethyl-2-sulfanylbutanoyl]amino]-2-methylpropanoyl]-methylamino]-3-phenylmethoxypropanoic acid
CID 10180720
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
(2R)-2-amino-N,3-dimethyl-N-(2-phenylethyl)butanamide
CID 79012795
(3S)-3-amino-2-benzyl-4-[[(1R)-1-carboxy-2-phenylmethoxyethyl]-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 70401379
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 61154408
2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 43588760
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 24778176
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid (CID 71421904) is (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid is CC(C)[C@@H](N)C(=O)N(C)[C@@H](COCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid?
The InChIKey is TYBHAHPGFHJCPH-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(2)14(17)15(19)18(3)13(16(20)21)10-22-9-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid?
(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 71421904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).