methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate

C21H30N4O3 — CID 101199230

IUPACmethyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)C[C@H](CCc1ccccc1)N=[N+]=[N-])C1CCCCC1
InChIInChI=1S/C21H30N4O3/c1-28-21(27)15-19(17-10-6-3-7-11-17)23-20(26)14-18(24-25-22)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,17-19H,3,6-7,10-15H2,1H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyMLUJBIWPHFYMAB-RBUKOAKNSA-N
MW386.50 g/mol
LogP4.32
Rot. Bonds10

About methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate

methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate (PubChem CID 101199230) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate
PubChem CID101199230
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Namemethyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate
SMILESCOC(=O)C[C@@H](NC(=O)C[C@H](CCc1ccccc1)N=[N+]=[N-])C1CCCCC1
InChIInChI=1S/C21H30N4O3/c1-28-21(27)15-19(17-10-6-3-7-11-17)23-20(26)14-18(24-25-22)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,17-19H,3,6-7,10-15H2,1H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyMLUJBIWPHFYMAB-RBUKOAKNSA-N
XLogP4.32
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-6-phenylhexanoic acid
CID 139971707
methyl 3-(benzylamino)-3-cyclopropylpropanoate
CID 134161981
methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate
CID 101455107
N-(2-amino-1-cyclohexylethyl)-3-phenylpropanamide;hydrochloride
CID 119260925
methyl 2-[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)ethyl]amino]acetate
CID 66684480
methyl 3-cyclohexyl-3-[(4-methoxyphenoxy)carbonylamino]propanoate
CID 171682544
3-amino-N-(1-cycloheptyl-3-hydroxypropyl)-4-phenylbutanamide
CID 154868296
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101
methyl 3-(cycloheptylamino)-4-phenylbutanoate
CID 82351188
3-cyclopropyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81361645

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate?
The IUPAC name of methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate (CID 101199230) is methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate is COC(=O)C[C@@H](NC(=O)C[C@H](CCc1ccccc1)N=[N+]=[N-])C1CCCCC1.
What is the InChIKey of methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate?
The InChIKey is MLUJBIWPHFYMAB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-28-21(27)15-19(17-10-6-3-7-11-17)23-20(26)14-18(24-25-22)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,17-19H,3,6-7,10-15H2,1H3,(H,23,26)/t18-,19+/m0/s1.
What are the key properties of methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate?
methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate has a molecular weight of 386.50 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(3S)-3-azido-5-phenylpentanoyl]amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 101199230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).