N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide

C21H35N3O2 — CID 164831418

IUPACN-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)CNCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C
InChIInChI=1S/C21H35N3O2/c1-20(2,3)15-22-12-13-23-18(25)17(24-19(26)21(4,5)6)14-16-10-8-7-9-11-16/h7-11,17,22H,12-15H2,1-6H3,(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyJOKVFBFSPSXZRX-KRWDZBQOSA-N
MW361.53 g/mol
LogP2.51
Rot. Bonds8

About N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide

N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 164831418) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
PubChem CID164831418
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC NameN-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)CNCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C
InChIInChI=1S/C21H35N3O2/c1-20(2,3)15-22-12-13-23-18(25)17(24-19(26)21(4,5)6)14-16-10-8-7-9-11-16/h7-11,17,22H,12-15H2,1-6H3,(H,23,25)(H,24,26)/t17-/m0/s1
InChIKeyJOKVFBFSPSXZRX-KRWDZBQOSA-N
XLogP2.51
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[[2-(2,2-dimethylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 177098095
2,2-dimethyl-N-[1-oxo-3-phenyl-1-(1-phenylethylamino)propan-2-yl]propanamide
CID 59684320
2,2-dimethyl-N-[(2R)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67704235
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one
CID 174435245
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-2,2-dimethylpropanamide;hydrochloride
CID 119311649
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320
2-[[2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 3334116
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 42725016

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide (CID 164831418) is N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide is CC(C)(C)CNCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is JOKVFBFSPSXZRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-20(2,3)15-22-12-13-23-18(25)17(24-19(26)21(4,5)6)14-16-10-8-7-9-11-16/h7-11,17,22H,12-15H2,1-6H3,(H,23,25)(H,24,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide?
N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 361.53 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(2,2-dimethylpropylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 164831418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).