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

C15H21Cl2N3O4 — CID 44668115

IUPAC2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride
SMILESC[C@H](N)C(=O)NC[C@H](CC(=O)NCC(=O)O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C15H20ClN3O4.ClH/c1-9(17)15(23)19-7-11(6-13(20)18-8-14(21)22)10-2-4-12(16)5-3-10;/h2-5,9,11H,6-8,17H2,1H3,(H,18,20)(H,19,23)(H,21,22);1H/t9-,11-;/m0./s1
InChIKeyVOHZFKJLBGMKER-ROLPUNSJSA-N
MW378.26 g/mol
LogP0.90
Rot. Bonds8

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

2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride (PubChem CID 44668115) has the molecular formula C15H21Cl2N3O4 and a molecular weight of 378.26 g/mol. Its IUPAC name is 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride
PubChem CID44668115
Molecular FormulaC15H21Cl2N3O4
Molecular Weight378.26 g/mol
Exact Mass377.09
IUPAC Name2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride
SMILESC[C@H](N)C(=O)NC[C@H](CC(=O)NCC(=O)O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C15H20ClN3O4.ClH/c1-9(17)15(23)19-7-11(6-13(20)18-8-14(21)22)10-2-4-12(16)5-3-10;/h2-5,9,11H,6-8,17H2,1H3,(H,18,20)(H,19,23)(H,21,22);1H/t9-,11-;/m0./s1
InChIKeyVOHZFKJLBGMKER-ROLPUNSJSA-N
XLogP0.90
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride with MolForge

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Related Compounds

2-[[4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid
CID 154808714
3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride
CID 44667355
2-amino-N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
CID 110460165
2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate
CID 86146096
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170
(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate
CID 40816118
(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-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid
CID 90989841
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride (CID 44668115) is 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride is C[C@H](N)C(=O)NC[C@H](CC(=O)NCC(=O)O)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride?
The InChIKey is VOHZFKJLBGMKER-ROLPUNSJSA-N. The full InChI is InChI=1S/C15H20ClN3O4.ClH/c1-9(17)15(23)19-7-11(6-13(20)18-8-14(21)22)10-2-4-12(16)5-3-10;/h2-5,9,11H,6-8,17H2,1H3,(H,18,20)(H,19,23)(H,21,22);1H/t9-,11-;/m0./s1.
What are the key properties of 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride?
2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride has a molecular weight of 378.26 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 44668115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).