icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C33H57NO4 — CID 171611758

IUPACicosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C33H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37-31(35)30(29-26-23-22-24-27-29)34-32(36)38-33(2,3)4/h22-24,26-27,30H,5-21,25,28H2,1-4H3,(H,34,36)/t30-/m0/s1
InChIKeyZYMUDSTTZFDTTQ-PMERELPUSA-N
MW531.82 g/mol
LogP9.84
Rot. Bonds22

About icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 171611758) has the molecular formula C33H57NO4 and a molecular weight of 531.82 g/mol. Its IUPAC name is icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Nameicosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID171611758
Molecular FormulaC33H57NO4
Molecular Weight531.82 g/mol
Exact Mass531.43
IUPAC Nameicosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C33H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37-31(35)30(29-26-23-22-24-27-29)34-32(36)38-33(2,3)4/h22-24,26-27,30H,5-21,25,28H2,1-4H3,(H,34,36)/t30-/m0/s1
InChIKeyZYMUDSTTZFDTTQ-PMERELPUSA-N
XLogP9.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.82
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
tert-butyl N-[2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 110415926
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
dihexyl 2-phenylpropanedioate
CID 19931020
ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 70812971

Frequently Asked Questions

What is the IUPAC name of icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 171611758) is icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is ZYMUDSTTZFDTTQ-PMERELPUSA-N. The full InChI is InChI=1S/C33H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37-31(35)30(29-26-23-22-24-27-29)34-32(36)38-33(2,3)4/h22-24,26-27,30H,5-21,25,28H2,1-4H3,(H,34,36)/t30-/m0/s1.
What are the key properties of icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 531.82 g/mol, XLogP of 9.84, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 171611758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).