(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C14H20N2O4 — CID 7009555

IUPAC(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyVEYJKJORLPYVLO-RYUDHWBXSA-N
MW280.32 g/mol
LogP0.49
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 7009555) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID7009555
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyVEYJKJORLPYVLO-RYUDHWBXSA-N
XLogP0.49
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 7009555) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is VEYJKJORLPYVLO-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 7009555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).