[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C39H57NO6 — CID 25140207

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H57NO6/c1-3-5-7-9-10-11-12-13-20-26-33(29-36-34(37(41)46-36)27-21-8-6-4-2)45-38(42)35(28-31-22-16-14-17-23-31)40-39(43)44-30-32-24-18-15-19-25-32/h14-19,22-25,33-36H,3-13,20-21,26-30H2,1-2H3,(H,40,43)/t33-,34-,35-,36-/m0/s1
InChIKeyBBLCVDTXBNVQBU-ZYADHFCISA-N
MW635.89 g/mol
LogP9.26
Rot. Bonds24

About [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 25140207) has the molecular formula C39H57NO6 and a molecular weight of 635.89 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID25140207
Molecular FormulaC39H57NO6
Molecular Weight635.89 g/mol
Exact Mass635.42
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C39H57NO6/c1-3-5-7-9-10-11-12-13-20-26-33(29-36-34(37(41)46-36)27-21-8-6-4-2)45-38(42)35(28-31-22-16-14-17-23-31)40-39(43)44-30-32-24-18-15-19-25-32/h14-19,22-25,33-36H,3-13,20-21,26-30H2,1-2H3,(H,40,43)/t33-,34-,35-,36-/m0/s1
InChIKeyBBLCVDTXBNVQBU-ZYADHFCISA-N
XLogP9.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.89
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate
CID 159387625
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 25140503
(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one
CID 11842892
[(2S)-6-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] (2S)-2-formamido-3-phenylpropanoate
CID 54332878
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
CID 54426591
5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 71336676
[(2R)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate
CID 58648986
[(2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate
CID 59434861
[(2S)-1-[(2S,3S)-3-(4-methylpentyl)-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
CID 169443055
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
CID 173348168
[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 68534458

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 25140207) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BBLCVDTXBNVQBU-ZYADHFCISA-N. The full InChI is InChI=1S/C39H57NO6/c1-3-5-7-9-10-11-12-13-20-26-33(29-36-34(37(41)46-36)27-21-8-6-4-2)45-38(42)35(28-31-22-16-14-17-23-31)40-39(43)44-30-32-24-18-15-19-25-32/h14-19,22-25,33-36H,3-13,20-21,26-30H2,1-2H3,(H,40,43)/t33-,34-,35-,36-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 635.89 g/mol, XLogP of 9.26, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 25140207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).