cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid

C18H23ClN2O4 — CID 120674933

IUPACcis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C18H23ClN2O4/c1-10(2)15(21-16(22)13-5-3-4-6-14(13)19)17(23)20-12-8-7-11(9-12)18(24)25/h3-6,10-12,15H,7-9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t11-,12+,15?/m0/s1
InChIKeyKOFFXRMMJXSSFS-VPUIJTBTSA-N
MW366.85 g/mol
LogP2.46
Rot. Bonds6

About cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120674933) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120674933
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Namecis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C18H23ClN2O4/c1-10(2)15(21-16(22)13-5-3-4-6-14(13)19)17(23)20-12-8-7-11(9-12)18(24)25/h3-6,10-12,15H,7-9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t11-,12+,15?/m0/s1
InChIKeyKOFFXRMMJXSSFS-VPUIJTBTSA-N
XLogP2.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

2-chloro-N-[(2R)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]benzamide
CID 51865236
cis-(1R,3S)-3-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120679021
N-[(2S)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 32689439
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
2-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-N-cyclopropylbenzamide
CID 8023635
cis-(1S,3R)-3-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]cyclopentane-1-carboxylic acid
CID 120675496
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676112
2-chloro-N-[(2S)-1-[2-(cyclohexanecarbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9327127
cis-(1S,3R)-3-[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676661
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120690493

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid (CID 120674933) is cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is KOFFXRMMJXSSFS-VPUIJTBTSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-10(2)15(21-16(22)13-5-3-4-6-14(13)19)17(23)20-12-8-7-11(9-12)18(24)25/h3-6,10-12,15H,7-9H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t11-,12+,15?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120674933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).