(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide

C18H29N3O2 — CID 9129644

IUPAC(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide
SMILESCC(C)[C@@H](N[C@@H](C)C(=O)NC(N)=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29N3O2/c1-11(2)15(20-12(3)16(22)21-17(19)23)13-7-9-14(10-8-13)18(4,5)6/h7-12,15,20H,1-6H3,(H3,19,21,22,23)/t12-,15+/m0/s1
InChIKeyKTQIGQSIKMISNT-SWLSCSKDSA-N
MW319.45 g/mol
LogP2.85
Rot. Bonds5

About (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide

(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide (PubChem CID 9129644) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide
PubChem CID9129644
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide
SMILESCC(C)[C@@H](N[C@@H](C)C(=O)NC(N)=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29N3O2/c1-11(2)15(20-12(3)16(22)21-17(19)23)13-7-9-14(10-8-13)18(4,5)6/h7-12,15,20H,1-6H3,(H3,19,21,22,23)/t12-,15+/m0/s1
InChIKeyKTQIGQSIKMISNT-SWLSCSKDSA-N
XLogP2.85
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-(methylcarbamoyl)propanamide
CID 9129594
methyl N-[(2R)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]carbamate
CID 9129796
(2S)-N-carbamoyl-2-[[(1R)-2-methyl-1-(4-propylphenyl)propyl]amino]propanamide
CID 8970695
4-[[(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]propanoyl]amino]benzamide
CID 9129619
(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-cyclopropylpropanamide
CID 9129614
(2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9129665
N-carbamoyl-2-[1-(4-methylphenyl)ethylamino]propanamide
CID 47320879
N-tert-butyl-2-[(2-methyl-1-phenylpropyl)amino]propanamide
CID 115574031
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide
CID 81360131
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-2-(carbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 9129688
2-(benzhydrylamino)-N-carbamoylpropanamide
CID 42915569
(2S)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 9132458

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide (CID 9129644) is (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide is CC(C)[C@@H](N[C@@H](C)C(=O)NC(N)=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide?
The InChIKey is KTQIGQSIKMISNT-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-11(2)15(20-12(3)16(22)21-17(19)23)13-7-9-14(10-8-13)18(4,5)6/h7-12,15,20H,1-6H3,(H3,19,21,22,23)/t12-,15+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide?
(2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide has a molecular weight of 319.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-carbamoylpropanamide is sourced from PubChem (CID 9129644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).