2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid

C16H20Cl2N2O5 — CID 22143949

IUPAC2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCNC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H20Cl2N2O5/c1-9(2)7-13(15(22)23)20(16(24)25)6-5-19-14(21)10-3-4-11(17)12(18)8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)
InChIKeyIVLJAJXBEBCNLH-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.20
Rot. Bonds8

About 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22143949) has the molecular formula C16H20Cl2N2O5 and a molecular weight of 391.25 g/mol. Its IUPAC name is 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid
PubChem CID22143949
Molecular FormulaC16H20Cl2N2O5
Molecular Weight391.25 g/mol
Exact Mass390.07
IUPAC Name2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N(CCNC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H20Cl2N2O5/c1-9(2)7-13(15(22)23)20(16(24)25)6-5-19-14(21)10-3-4-11(17)12(18)8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,19,21)(H,22,23)(H,24,25)
InChIKeyIVLJAJXBEBCNLH-UHFFFAOYSA-N
XLogP3.20
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[acetyl(propan-2-yl)amino]ethyl]-3,4-dichlorobenzamide
CID 113051988
3,4-dichloro-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064977
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
3,4-dichloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 140914054
3,4-dichloro-N-[2-(2-methylpropylcarbamothioylamino)ethyl]benzamide
CID 165342477
3,4-dichloro-N-(2-propan-2-yloxyethyl)benzamide
CID 110418217
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100
3,4-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61246469
3,4-dichloro-N-[3-(propan-2-ylamino)propyl]benzamide
CID 142594884
3,4-dichloro-N-[2-[methylsulfonyl(pentyl)amino]ethyl]benzamide
CID 113068313
3,4-dichloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 104593713
3,4-dichloro-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 27556673

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid (CID 22143949) is 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N(CCNC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is IVLJAJXBEBCNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O5/c1-9(2)7-13(15(22)23)20(16(24)25)6-5-19-14(21)10-3-4-11(17)12(18)8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,19,21)(H,22,23)(H,24,25).
What are the key properties of 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 391.25 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-[(3,4-dichlorobenzoyl)amino]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).