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

C23H29N3O4 — CID 102144078

IUPAC(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H29N3O4/c1-15(2)20(23(29)30)26-22(28)19(14-17-11-7-4-8-12-17)25-21(27)18(24)13-16-9-5-3-6-10-16/h3-12,15,18-20H,13-14,24H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,19-,20+/m0/s1
InChIKeyGRVMHFCZUIYNKQ-SLFFLAALSA-N
MW411.50 g/mol
LogP1.51
Rot. Bonds10

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

(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 102144078) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID102144078
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H29N3O4/c1-15(2)20(23(29)30)26-22(28)19(14-17-11-7-4-8-12-17)25-21(27)18(24)13-16-9-5-3-6-10-16/h3-12,15,18-20H,13-14,24H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,19-,20+/m0/s1
InChIKeyGRVMHFCZUIYNKQ-SLFFLAALSA-N
XLogP1.51
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22659936
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22702729
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18301810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22658738
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 22657641
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18482014
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742696

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 102144078) is (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is GRVMHFCZUIYNKQ-SLFFLAALSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15(2)20(23(29)30)26-22(28)19(14-17-11-7-4-8-12-17)25-21(27)18(24)13-16-9-5-3-6-10-16/h3-12,15,18-20H,13-14,24H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t18-,19-,20+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 411.50 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 102144078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).