(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide

C21H29N3O2 — CID 37267352

IUPAC(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O2/c22-20(26)24-18(9-14-4-2-1-3-5-14)19(25)23-13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,15-18H,6-13H2,(H,23,25)(H3,22,24,26)/t15?,16?,17?,18-,21?/m0/s1
InChIKeyABUMJTKNJGHMTR-QQABJKMWSA-N
MW355.48 g/mol
LogP2.60
Rot. Bonds6

About (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide

(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide (PubChem CID 37267352) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide
PubChem CID37267352
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide
SMILESNC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O2/c22-20(26)24-18(9-14-4-2-1-3-5-14)19(25)23-13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,15-18H,6-13H2,(H,23,25)(H3,22,24,26)/t15?,16?,17?,18-,21?/m0/s1
InChIKeyABUMJTKNJGHMTR-QQABJKMWSA-N
XLogP2.60
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide
CID 99850307
[(2S)-1-[2-(adamantane-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 9322762
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 5185063
N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 48735749
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
N-(4-anilinophenyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 134008809
4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]phthalic acid
CID 10676550
dibenzyl 5-[[(2R)-2-[[(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10843506
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
(2R)-N-(1-adamantylmethyl)-2-phenoxybutanamide
CID 8923558
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 18164481
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide (CID 37267352) is (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide is NC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide?
The InChIKey is ABUMJTKNJGHMTR-QQABJKMWSA-N. The full InChI is InChI=1S/C21H29N3O2/c22-20(26)24-18(9-14-4-2-1-3-5-14)19(25)23-13-21-10-15-6-16(11-21)8-17(7-15)12-21/h1-5,15-18H,6-13H2,(H,23,25)(H3,22,24,26)/t15?,16?,17?,18-,21?/m0/s1.
What are the key properties of (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide?
(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide has a molecular weight of 355.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide is sourced from PubChem (CID 37267352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).