4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid

C16H22N2O4 — CID 122019975

IUPAC4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H22N2O4/c19-14-4-2-1-3-13(14)10-18-16(22)17-9-11-5-7-12(8-6-11)15(20)21/h5-8,13-14,19H,1-4,9-10H2,(H,20,21)(H2,17,18,22)/t13-,14+/m1/s1
InChIKeyDKMSGONYHQVVNB-KGLIPLIRSA-N
MW306.36 g/mol
LogP1.74
Rot. Bonds5

About 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid

4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122019975) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122019975
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C16H22N2O4/c19-14-4-2-1-3-13(14)10-18-16(22)17-9-11-5-7-12(8-6-11)15(20)21/h5-8,13-14,19H,1-4,9-10H2,(H,20,21)(H2,17,18,22)/t13-,14+/m1/s1
InChIKeyDKMSGONYHQVVNB-KGLIPLIRSA-N
XLogP1.74
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854
4-[[(1,1-dioxothian-2-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122009613
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
CID 122019598
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
4-[[[[(1R,2R)-2-hydroxycyclopentyl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020422
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid (CID 122019975) is 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NC[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is DKMSGONYHQVVNB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-14-4-2-1-3-13(14)10-18-16(22)17-9-11-5-7-12(8-6-11)15(20)21/h5-8,13-14,19H,1-4,9-10H2,(H,20,21)(H2,17,18,22)/t13-,14+/m1/s1.
What are the key properties of 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122019975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).