octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate

C22H35NO4 — CID 20836705

IUPACoctyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(C)C
InChIInChI=1S/C22H35NO4/c1-4-5-6-7-8-12-15-26-21(24)20(16-19-13-10-9-11-14-19)23-22(25)27-17-18(2)3/h9-11,13-14,18,20H,4-8,12,15-17H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyMHHXDCZIUUTDSO-FQEVSTJZSA-N
MW377.53 g/mol
LogP4.88
Rot. Bonds13

About octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate

octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate (PubChem CID 20836705) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
PubChem CID20836705
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Nameoctyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(C)C
InChIInChI=1S/C22H35NO4/c1-4-5-6-7-8-12-15-26-21(24)20(16-19-13-10-9-11-14-19)23-22(25)27-17-18(2)3/h9-11,13-14,18,20H,4-8,12,15-17H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyMHHXDCZIUUTDSO-FQEVSTJZSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.88
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

decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate (CID 20836705) is octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate is CCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(C)C.
What is the InChIKey of octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is MHHXDCZIUUTDSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H35NO4/c1-4-5-6-7-8-12-15-26-21(24)20(16-19-13-10-9-11-14-19)23-22(25)27-17-18(2)3/h9-11,13-14,18,20H,4-8,12,15-17H2,1-3H3,(H,23,25)/t20-/m0/s1.
What are the key properties of octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 377.53 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 20836705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).