(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid

C14H20N2O3 — CID 7359122

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyIEHDJWSAXBGJIP-RYUDHWBXSA-N
MW264.32 g/mol
LogP0.78
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 7359122) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID7359122
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyIEHDJWSAXBGJIP-RYUDHWBXSA-N
XLogP0.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 7359122) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is IEHDJWSAXBGJIP-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 7359122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).