(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid

C13H19ClN2O3 — CID 162651172

IUPAC(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C13H19ClN2O3/c1-13(2,3)5-4-9(12(18)19)16-11(17)10-6-8(14)7-15-10/h6-7,9,15H,4-5H2,1-3H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyYQXNFQSYQSGCSK-VIFPVBQESA-N
MW286.76 g/mol
LogP2.68
Rot. Bonds5

About (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid

(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid (PubChem CID 162651172) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid
PubChem CID162651172
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O
InChIInChI=1S/C13H19ClN2O3/c1-13(2,3)5-4-9(12(18)19)16-11(17)10-6-8(14)7-15-10/h6-7,9,15H,4-5H2,1-3H3,(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyYQXNFQSYQSGCSK-VIFPVBQESA-N
XLogP2.68
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid (CID 162651172) is (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](NC(=O)c1cc(Cl)c[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid?
The InChIKey is YQXNFQSYQSGCSK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-13(2,3)5-4-9(12(18)19)16-11(17)10-6-8(14)7-15-10/h6-7,9,15H,4-5H2,1-3H3,(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid?
(2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid has a molecular weight of 286.76 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 162651172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).