(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C24H31N3O5 — CID 3075601

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H31N3O5/c1-15(2)20(22(29)26-19(24(31)32)14-17-11-7-4-8-12-17)27-23(30)21(28)18(25)13-16-9-5-3-6-10-16/h3-12,15,18-21,28H,13-14,25H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)/t18-,19+,20+,21+/m1/s1
InChIKeyGGMURINELPSPEF-ANULTFPQSA-N
MW441.53 g/mol
LogP0.87
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 3075601) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID3075601
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H31N3O5/c1-15(2)20(22(29)26-19(24(31)32)14-17-11-7-4-8-12-17)27-23(30)21(28)18(25)13-16-9-5-3-6-10-16/h3-12,15,18-21,28H,13-14,25H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)/t18-,19+,20+,21+/m1/s1
InChIKeyGGMURINELPSPEF-ANULTFPQSA-N
XLogP0.87
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 3075601) is (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CC(C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GGMURINELPSPEF-ANULTFPQSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-15(2)20(22(29)26-19(24(31)32)14-17-11-7-4-8-12-17)27-23(30)21(28)18(25)13-16-9-5-3-6-10-16/h3-12,15,18-21,28H,13-14,25H2,1-2H3,(H,26,29)(H,27,30)(H,31,32)/t18-,19+,20+,21+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 441.53 g/mol, XLogP of 0.87, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3075601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).