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

C18H25Cl2N3O4 — CID 44668034

IUPAC(2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride
SMILESC[C@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1CCCN1)c1ccc(Cl)cc1)C(=O)O.Cl
InChIInChI=1S/C18H24ClN3O4.ClH/c1-11(18(25)26)22-16(23)9-13(12-4-6-14(19)7-5-12)10-21-17(24)15-3-2-8-20-15;/h4-7,11,13,15,20H,2-3,8-10H2,1H3,(H,21,24)(H,22,23)(H,25,26);1H/t11-,13-,15-;/m0./s1
InChIKeyVQFZJDXSLQAFPL-UEWIHNIYSA-N
MW418.32 g/mol
LogP1.69
Rot. Bonds8

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

(2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride (PubChem CID 44668034) has the molecular formula C18H25Cl2N3O4 and a molecular weight of 418.32 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride
PubChem CID44668034
Molecular FormulaC18H25Cl2N3O4
Molecular Weight418.32 g/mol
Exact Mass417.12
IUPAC Name(2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride
SMILESC[C@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1CCCN1)c1ccc(Cl)cc1)C(=O)O.Cl
InChIInChI=1S/C18H24ClN3O4.ClH/c1-11(18(25)26)22-16(23)9-13(12-4-6-14(19)7-5-12)10-21-17(24)15-3-2-8-20-15;/h4-7,11,13,15,20H,2-3,8-10H2,1H3,(H,21,24)(H,22,23)(H,25,26);1H/t11-,13-,15-;/m0./s1
InChIKeyVQFZJDXSLQAFPL-UEWIHNIYSA-N
XLogP1.69
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 110887592
(2R)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoyl]amino]-3-hydroxybutanoic acid;hydrochloride
CID 44667892
N-[2-(4-methylphenyl)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119330379
(2S)-2-[[3-(4-chlorophenyl)-4-(piperidine-4-carbonylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 154808192
(2S)-2-[[(3R)-4-[[(2S)-2-azaniumylpropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoate
CID 40816118
2-phenyl-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 104901121
N-[2-(3-chlorophenoxy)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119336985
N-(2-phenoxypropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119295521
N-(2-phenylsulfanylpropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119335474
3-(azepane-2-carbonylamino)-2-methylpropanoic acid
CID 64569148
N-(2,3-diphenylpropyl)piperidine-2-carboxamide
CID 119335224
N-(2-cyclopropylpropyl)pyrrolidine-2-carboxamide
CID 115591240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride (CID 44668034) is (2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride is C[C@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1CCCN1)c1ccc(Cl)cc1)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride?
The InChIKey is VQFZJDXSLQAFPL-UEWIHNIYSA-N. The full InChI is InChI=1S/C18H24ClN3O4.ClH/c1-11(18(25)26)22-16(23)9-13(12-4-6-14(19)7-5-12)10-21-17(24)15-3-2-8-20-15;/h4-7,11,13,15,20H,2-3,8-10H2,1H3,(H,21,24)(H,22,23)(H,25,26);1H/t11-,13-,15-;/m0./s1.
What are the key properties of (2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride?
(2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride has a molecular weight of 418.32 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-(4-chlorophenyl)-4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 44668034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).