(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C16H31N2O8P — CID 118965928

IUPAC(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCCOP(=O)(CCNC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C16H31N2O8P/c1-6-24-27(23,25-7-2)11-10-17-14(21)12(8-9-13(19)20)18-15(22)26-16(3,4)5/h12H,6-11H2,1-5H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeyTUMDTJGEHDVIMX-LBPRGKRZSA-N
MW410.40 g/mol
LogP2.13
Rot. Bonds12

About (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 118965928) has the molecular formula C16H31N2O8P and a molecular weight of 410.40 g/mol. Its IUPAC name is (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID118965928
Molecular FormulaC16H31N2O8P
Molecular Weight410.40 g/mol
Exact Mass410.18
IUPAC Name(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCCOP(=O)(CCNC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C16H31N2O8P/c1-6-24-27(23,25-7-2)11-10-17-14(21)12(8-9-13(19)20)18-15(22)26-16(3,4)5/h12H,6-11H2,1-5H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeyTUMDTJGEHDVIMX-LBPRGKRZSA-N
XLogP2.13
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 72747858
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
(4S)-4-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-5-(methoxycarbonylamino)-5-oxopentanoic acid
CID 73345555
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 131750095
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11152504
(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 59366705
tert-butyl N-[[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]methyl]carbamate
CID 10926216
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 118965928) is (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CCOP(=O)(CCNC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)OCC.
What is the InChIKey of (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is TUMDTJGEHDVIMX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H31N2O8P/c1-6-24-27(23,25-7-2)11-10-17-14(21)12(8-9-13(19)20)18-15(22)26-16(3,4)5/h12H,6-11H2,1-5H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1.
What are the key properties of (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 410.40 g/mol, XLogP of 2.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 118965928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).