(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

C27H36ClN3O5 — CID 155989530

IUPAC(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OC[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C27H36ClN3O5/c1-5-17(4)24(27(34)35)31-26(33)22(13-18-9-7-6-8-10-18)30-25(32)20-14-19(28)11-12-23(20)36-15-21(29)16(2)3/h6-12,14,16-17,21-22,24H,5,13,15,29H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t17-,21+,22-,24-/m0/s1
InChIKeyFRGDBMUQAAYHGH-RVTRJAIUSA-N
MW518.05 g/mol
LogP3.66
Rot. Bonds13

About (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 155989530) has the molecular formula C27H36ClN3O5 and a molecular weight of 518.05 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
PubChem CID155989530
Molecular FormulaC27H36ClN3O5
Molecular Weight518.05 g/mol
Exact Mass517.23
IUPAC Name(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OC[C@@H](N)C(C)C)C(=O)O
InChIInChI=1S/C27H36ClN3O5/c1-5-17(4)24(27(34)35)31-26(33)22(13-18-9-7-6-8-10-18)30-25(32)20-14-19(28)11-12-23(20)36-15-21(29)16(2)3/h6-12,14,16-17,21-22,24H,5,13,15,29H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t17-,21+,22-,24-/m0/s1
InChIKeyFRGDBMUQAAYHGH-RVTRJAIUSA-N
XLogP3.66
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.05
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989573
(2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 155989604
2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155989559
(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 155989574
(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 155989535
(2S,3R)-2-[[(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 155989600
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 10228561
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 155989479
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18220007
(2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 155989704
(2S,3R)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 155989581

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 155989530) is (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OC[C@@H](N)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is FRGDBMUQAAYHGH-RVTRJAIUSA-N. The full InChI is InChI=1S/C27H36ClN3O5/c1-5-17(4)24(27(34)35)31-26(33)22(13-18-9-7-6-8-10-18)30-25(32)20-14-19(28)11-12-23(20)36-15-21(29)16(2)3/h6-12,14,16-17,21-22,24H,5,13,15,29H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t17-,21+,22-,24-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 518.05 g/mol, XLogP of 3.66, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 155989530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).