tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate

C22H32N2O4 — CID 142643331

IUPACtert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate
SMILESC[C@H](NC(=O)CC1CCCC1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H32N2O4/c1-15(23-18(25)14-16-10-8-9-11-16)20(26)24-19(17-12-6-5-7-13-17)21(27)28-22(2,3)4/h5-7,12-13,15-16,19H,8-11,14H2,1-4H3,(H,23,25)(H,24,26)/t15-,19-/m0/s1
InChIKeyVRVGMMOKDPSHMI-KXBFYZLASA-N
MW388.51 g/mol
LogP3.27
Rot. Bonds7

About tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate (PubChem CID 142643331) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate
PubChem CID142643331
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate
SMILESC[C@H](NC(=O)CC1CCCC1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H32N2O4/c1-15(23-18(25)14-16-10-8-9-11-16)20(26)24-19(17-12-6-5-7-13-17)21(27)28-22(2,3)4/h5-7,12-13,15-16,19H,8-11,14H2,1-4H3,(H,23,25)(H,24,26)/t15-,19-/m0/s1
InChIKeyVRVGMMOKDPSHMI-KXBFYZLASA-N
XLogP3.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
tert-butyl (2S)-2-[(2-cycloheptylacetyl)amino]propanoate
CID 103822349
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
tert-butyl (2S)-2-[(2-cyclobutylacetyl)amino]propanoate
CID 103822364
2-[(2-cycloheptylacetyl)amino]-2-phenylacetic acid
CID 115909766
tert-butyl (2R)-2-[(2-cyclopentylacetyl)amino]-3-methylbutanoate
CID 81003942
tert-butyl (2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539461
tert-butyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539467
2-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976998
(2S)-2-[(2-cyclohexylacetyl)amino]-N-[(2-hydroxyphenyl)methyl]propanamide
CID 95305329
N-(2-amino-1-phenylethyl)-2-cyclopentylacetamide
CID 63755039
tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate
CID 174531024

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate (CID 142643331) is tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate is C[C@H](NC(=O)CC1CCCC1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate?
The InChIKey is VRVGMMOKDPSHMI-KXBFYZLASA-N. The full InChI is InChI=1S/C22H32N2O4/c1-15(23-18(25)14-16-10-8-9-11-16)20(26)24-19(17-12-6-5-7-13-17)21(27)28-22(2,3)4/h5-7,12-13,15-16,19H,8-11,14H2,1-4H3,(H,23,25)(H,24,26)/t15-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate?
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate has a molecular weight of 388.51 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 142643331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).