dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate

C14H16ClNO5 — CID 52694056

IUPACdimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C14H16ClNO5/c1-20-12(17)8-7-11(14(19)21-2)16-13(18)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyQKEJUZOTDYLIBA-NSHDSACASA-N
MW313.74 g/mol
LogP1.56
Rot. Bonds6

About dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate

dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate (PubChem CID 52694056) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
PubChem CID52694056
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Namedimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C14H16ClNO5/c1-20-12(17)8-7-11(14(19)21-2)16-13(18)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyQKEJUZOTDYLIBA-NSHDSACASA-N
XLogP1.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate
CID 54433742
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate
CID 162641099
dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
CID 156517255
dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate
CID 67868101
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
2-[(4-chlorobenzoyl)amino]-3-methoxy-3-oxopropanoate
CID 71330930
dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane
CID 143020846
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
CID 10591918

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate (CID 52694056) is dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate?
The InChIKey is QKEJUZOTDYLIBA-NSHDSACASA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-20-12(17)8-7-11(14(19)21-2)16-13(18)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,18)/t11-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate?
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate has a molecular weight of 313.74 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate is sourced from PubChem (CID 52694056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).