(2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

C24H38ClN3O5 — CID 155989704

IUPAC(2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1OC[C@H](N)CC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C24H38ClN3O5/c1-7-15(6)21(24(31)32)28-23(30)20(14(4)5)27-22(29)18-9-8-16(25)11-19(18)33-12-17(26)10-13(2)3/h8-9,11,13-15,17,20-21H,7,10,12,26H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)/t15-,17+,20-,21-/m0/s1
InChIKeyXIAIEKCMWGZWCK-JHOJWFKBSA-N
MW484.04 g/mol
LogP3.46
Rot. Bonds13

About (2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 155989704) has the molecular formula C24H38ClN3O5 and a molecular weight of 484.04 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID155989704
Molecular FormulaC24H38ClN3O5
Molecular Weight484.04 g/mol
Exact Mass483.25
IUPAC Name(2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1OC[C@H](N)CC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C24H38ClN3O5/c1-7-15(6)21(24(31)32)28-23(30)20(14(4)5)27-22(29)18-9-8-16(25)11-19(18)33-12-17(26)10-13(2)3/h8-9,11,13-15,17,20-21H,7,10,12,26H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)/t15-,17+,20-,21-/m0/s1
InChIKeyXIAIEKCMWGZWCK-JHOJWFKBSA-N
XLogP3.46
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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,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
(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 155989574
(2S,3S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-amino-3-phenylpropoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 155989604
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989530
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 155989495
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 3825551
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 155989497

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 155989704) is (2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1OC[C@H](N)CC(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XIAIEKCMWGZWCK-JHOJWFKBSA-N. The full InChI is InChI=1S/C24H38ClN3O5/c1-7-15(6)21(24(31)32)28-23(30)20(14(4)5)27-22(29)18-9-8-16(25)11-19(18)33-12-17(26)10-13(2)3/h8-9,11,13-15,17,20-21H,7,10,12,26H2,1-6H3,(H,27,29)(H,28,30)(H,31,32)/t15-,17+,20-,21-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 484.04 g/mol, XLogP of 3.46, 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-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 155989704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).