(2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride

C18H22Cl3N3O2 — CID 70254310

IUPAC(2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1.Cl.Cl
InChIInChI=1S/C18H20ClN3O2.2ClH/c1-12(17(23)22-15-5-3-2-4-6-15)21-18(24)16(20)11-13-7-9-14(19)10-8-13;;/h2-10,12,16H,11,20H2,1H3,(H,21,24)(H,22,23);2*1H/t12-,16-;;/m0../s1
InChIKeyJPCUIXPZNDSLNU-IYJSQPQQSA-N
MW418.75 g/mol
LogP3.20
Rot. Bonds6

About (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride

(2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride (PubChem CID 70254310) has the molecular formula C18H22Cl3N3O2 and a molecular weight of 418.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride
PubChem CID70254310
Molecular FormulaC18H22Cl3N3O2
Molecular Weight418.75 g/mol
Exact Mass417.08
IUPAC Name(2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1.Cl.Cl
InChIInChI=1S/C18H20ClN3O2.2ClH/c1-12(17(23)22-15-5-3-2-4-6-15)21-18(24)16(20)11-13-7-9-14(19)10-8-13;;/h2-10,12,16H,11,20H2,1H3,(H,21,24)(H,22,23);2*1H/t12-,16-;;/m0../s1
InChIKeyJPCUIXPZNDSLNU-IYJSQPQQSA-N
XLogP3.20
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.75
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
(2S)-2-amino-N-(1-anilino-1-oxopropan-2-yl)-4-methylpentanamide;hydrochloride
CID 119785060
(2S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 81355557
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
2-amino-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-3-(4-phenylphenyl)propanamide
CID 135306568
(2S)-2-amino-N-[1-oxo-1-(propylamino)propan-2-yl]-3-phenylpropanamide
CID 61180741
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride (CID 70254310) is (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride is C[C@H](NC(=O)[C@@H](N)Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride?
The InChIKey is JPCUIXPZNDSLNU-IYJSQPQQSA-N. The full InChI is InChI=1S/C18H20ClN3O2.2ClH/c1-12(17(23)22-15-5-3-2-4-6-15)21-18(24)16(20)11-13-7-9-14(19)10-8-13;;/h2-10,12,16H,11,20H2,1H3,(H,21,24)(H,22,23);2*1H/t12-,16-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride?
(2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride has a molecular weight of 418.75 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(4-chlorophenyl)propanamide;dihydrochloride is sourced from PubChem (CID 70254310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).