2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid

C19H27N3O5 — CID 122077058

IUPAC2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
SMILESCc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C19H27N3O5/c1-12-6-8-22(9-7-12)16(23)14-4-5-15(13(2)10-14)21-18(26)20-11-19(3,27)17(24)25/h4-5,10,12,27H,6-9,11H2,1-3H3,(H,24,25)(H2,20,21,26)
InChIKeyYNUMCMBGOXFQFQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.82
Rot. Bonds5

About 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid

2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 122077058) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
PubChem CID122077058
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
SMILESCc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C19H27N3O5/c1-12-6-8-22(9-7-12)16(23)14-4-5-15(13(2)10-14)21-18(26)20-11-19(3,27)17(24)25/h4-5,10,12,27H,6-9,11H2,1-3H3,(H,24,25)(H2,20,21,26)
InChIKeyYNUMCMBGOXFQFQ-UHFFFAOYSA-N
XLogP1.82
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786380
1-(3-methoxypropyl)-3-[2-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]urea
CID 95266911
[3-methyl-4-(propylamino)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 63213608
4-amino-3-methoxy-N-[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 120588215
3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077403
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986
1-(2-methoxyethyl)-N-[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]cyclobutane-1-carboxamide
CID 126793039
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975715
[4-(ethylamino)-3-methylphenyl]-(4-ethylpiperidin-1-yl)methanone
CID 63213953
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021097

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid (CID 122077058) is 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid is Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is YNUMCMBGOXFQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-12-6-8-22(9-7-12)16(23)14-4-5-15(13(2)10-14)21-18(26)20-11-19(3,27)17(24)25/h4-5,10,12,27H,6-9,11H2,1-3H3,(H,24,25)(H2,20,21,26).
What are the key properties of 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?
2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 377.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[[2-methyl-4-(4-methylpiperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122077058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).