3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride

C18H27Cl2N3O4 — CID 44667355

IUPAC3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NC[C@H](CC(=O)NCCC(=O)O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H26ClN3O4.ClH/c1-11(2)17(20)18(26)22-10-13(12-3-5-14(19)6-4-12)9-15(23)21-8-7-16(24)25;/h3-6,11,13,17H,7-10,20H2,1-2H3,(H,21,23)(H,22,26)(H,24,25);1H/t13-,17-;/m0./s1
InChIKeyFPGDJAYTICKIRY-KYLFUZKPSA-N
MW420.34 g/mol
LogP1.93
Rot. Bonds10

About 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride

3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride (PubChem CID 44667355) has the molecular formula C18H27Cl2N3O4 and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride
PubChem CID44667355
Molecular FormulaC18H27Cl2N3O4
Molecular Weight420.34 g/mol
Exact Mass419.14
IUPAC Name3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NC[C@H](CC(=O)NCCC(=O)O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C18H26ClN3O4.ClH/c1-11(2)17(20)18(26)22-10-13(12-3-5-14(19)6-4-12)9-15(23)21-8-7-16(24)25;/h3-6,11,13,17H,7-10,20H2,1-2H3,(H,21,23)(H,22,26)(H,24,25);1H/t13-,17-;/m0./s1
InChIKeyFPGDJAYTICKIRY-KYLFUZKPSA-N
XLogP1.93
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride
CID 44668115
2-[[4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid
CID 154808714
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 122483135
2-amino-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119263480
3-[3-(4-methylphenyl)pentanoylamino]propanoic acid
CID 119177620
(2S)-2-amino-N-[2-(4-chlorophenoxy)propyl]-3-methylbutanamide
CID 15239278
(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate
CID 40816118
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid
CID 170549773
(2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide
CID 70311839

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride (CID 44667355) is 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride is CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)NCCC(=O)O)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride?
The InChIKey is FPGDJAYTICKIRY-KYLFUZKPSA-N. The full InChI is InChI=1S/C18H26ClN3O4.ClH/c1-11(2)17(20)18(26)22-10-13(12-3-5-14(19)6-4-12)9-15(23)21-8-7-16(24)25;/h3-6,11,13,17H,7-10,20H2,1-2H3,(H,21,23)(H,22,26)(H,24,25);1H/t13-,17-;/m0./s1.
What are the key properties of 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride?
3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride has a molecular weight of 420.34 g/mol, XLogP of 1.93, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 44667355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).