methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate

C31H37N2O5P — CID 122228751

IUPACmethyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)P1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1
InChIInChI=1S/C31H37N2O5P/c1-37-30(34)27(19-11-12-22-32)33(31(35)38-23-24-13-5-2-6-14-24)39(36)28(25-15-7-3-8-16-25)20-21-29(39)26-17-9-4-10-18-26/h2-10,13-18,27-29H,11-12,19-23,32H2,1H3/t27-,28-,29-/m0/s1
InChIKeyLLMLKZFXKVACGN-AWCRTANDSA-N
MW548.62 g/mol
LogP6.85
Rot. Bonds11

About methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate

methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate (PubChem CID 122228751) has the molecular formula C31H37N2O5P and a molecular weight of 548.62 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate
PubChem CID122228751
Molecular FormulaC31H37N2O5P
Molecular Weight548.62 g/mol
Exact Mass548.24
IUPAC Namemethyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)P1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1
InChIInChI=1S/C31H37N2O5P/c1-37-30(34)27(19-11-12-22-32)33(31(35)38-23-24-13-5-2-6-14-24)39(36)28(25-15-7-3-8-16-25)20-21-29(39)26-17-9-4-10-18-26/h2-10,13-18,27-29H,11-12,19-23,32H2,1H3/t27-,28-,29-/m0/s1
InChIKeyLLMLKZFXKVACGN-AWCRTANDSA-N
XLogP6.85
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid
CID 70492813
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate
CID 123849952
6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid
CID 77179098
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
methyl (2S)-2-(N-phenylmethoxycarbonylanilino)-3-sulfanylpropanoate
CID 57250956
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate (CID 122228751) is methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)P1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate?
The InChIKey is LLMLKZFXKVACGN-AWCRTANDSA-N. The full InChI is InChI=1S/C31H37N2O5P/c1-37-30(34)27(19-11-12-22-32)33(31(35)38-23-24-13-5-2-6-14-24)39(36)28(25-15-7-3-8-16-25)20-21-29(39)26-17-9-4-10-18-26/h2-10,13-18,27-29H,11-12,19-23,32H2,1H3/t27-,28-,29-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate?
methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate has a molecular weight of 548.62 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate is sourced from PubChem (CID 122228751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).