(4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid

C20H20Cl2N2O4 — CID 177371450

IUPAC(4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C20H20Cl2N2O4/c21-15-7-6-14(16(22)11-15)10-18(25)24-17(8-9-19(26)27)20(28)23-12-13-4-2-1-3-5-13/h1-7,11,17H,8-10,12H2,(H,23,28)(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyQXOUWADLQOKBPM-KRWDZBQOSA-N
MW423.30 g/mol
LogP3.20
Rot. Bonds9

About (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid

(4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid (PubChem CID 177371450) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid
PubChem CID177371450
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name(4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C20H20Cl2N2O4/c21-15-7-6-14(16(22)11-15)10-18(25)24-17(8-9-19(26)27)20(28)23-12-13-4-2-1-3-5-13/h1-7,11,17H,8-10,12H2,(H,23,28)(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyQXOUWADLQOKBPM-KRWDZBQOSA-N
XLogP3.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanamide
CID 6667382
N-benzyl-2-[(2,4-dichlorophenyl)methylamino]acetamide
CID 60647537
N-[(4-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 1226021
(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid
CID 177371458
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212535
2-[[2-(2,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 43630804
benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55786621
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
N-[(4-chlorophenyl)methyl]-3-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 4575001
N-benzyl-2-(4-chloro-2-fluorophenyl)acetamide
CID 56920126
2-(2,4-dichlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 63311270
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
CID 61142148

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid (CID 177371450) is (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid is O=C(O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid?
The InChIKey is QXOUWADLQOKBPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c21-15-7-6-14(16(22)11-15)10-18(25)24-17(8-9-19(26)27)20(28)23-12-13-4-2-1-3-5-13/h1-7,11,17H,8-10,12H2,(H,23,28)(H,24,25)(H,26,27)/t17-/m0/s1.
What are the key properties of (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid?
(4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid has a molecular weight of 423.30 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177371450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).