(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid

C29H33N3O5 — CID 56659990

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C29H33N3O5/c1-19(2)26(30)28(34)31-23-16-14-22(17-25(23)37-18-21-11-7-4-8-12-21)27(33)32-24(29(35)36)15-13-20-9-5-3-6-10-20/h3-12,14,16-17,19,24,26H,13,15,18,30H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)/t24-,26-/m0/s1
InChIKeyOYUBLQMMCZPRON-AHWVRZQESA-N
MW503.60 g/mol
LogP4.00
Rot. Bonds12

About (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid (PubChem CID 56659990) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
PubChem CID56659990
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C29H33N3O5/c1-19(2)26(30)28(34)31-23-16-14-22(17-25(23)37-18-21-11-7-4-8-12-21)27(33)32-24(29(35)36)15-13-20-9-5-3-6-10-20/h3-12,14,16-17,19,24,26H,13,15,18,30H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)/t24-,26-/m0/s1
InChIKeyOYUBLQMMCZPRON-AHWVRZQESA-N
XLogP4.00
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
CID 56659999
(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
CID 70688000
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]-3-methylbutanoic acid
CID 118734277
2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123250710
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
3,4-diethoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 798797
(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
CID 118734169
4-amino-3-phenylmethoxy-N-propan-2-ylbenzamide
CID 82069733
4-ethoxy-3-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 1243127
4-bromo-3-phenylmethoxy-N-propan-2-ylbenzamide
CID 146673288
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid (CID 56659990) is (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid is CC(C)[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is OYUBLQMMCZPRON-AHWVRZQESA-N. The full InChI is InChI=1S/C29H33N3O5/c1-19(2)26(30)28(34)31-23-16-14-22(17-25(23)37-18-21-11-7-4-8-12-21)27(33)32-24(29(35)36)15-13-20-9-5-3-6-10-20/h3-12,14,16-17,19,24,26H,13,15,18,30H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)/t24-,26-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 503.60 g/mol, XLogP of 4.00, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 56659990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).