2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

C34H47N2O11P — CID 143929281

IUPAC2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCC(OC(=O)NC(C)P(=O)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC(C)C(=O)O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C34H47N2O11P/c1-20(2)32(40)44-24(7)46-34(42)36-23(6)48(43,47-25(8)45-33(41)21(3)4)19-29(30(37)35-22(5)31(38)39)18-26-14-16-28(17-15-26)27-12-10-9-11-13-27/h9-17,20-25,29H,18-19H2,1-8H3,(H,35,37)(H,36,42)(H,38,39)/t22?,23?,24?,25?,29-,48?/m1/s1
InChIKeyFIILPQGMIICWJM-VKLALGASSA-N
MW690.73 g/mol
LogP5.56
Rot. Bonds17

About 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (PubChem CID 143929281) has the molecular formula C34H47N2O11P and a molecular weight of 690.73 g/mol. Its IUPAC name is 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
PubChem CID143929281
Molecular FormulaC34H47N2O11P
Molecular Weight690.73 g/mol
Exact Mass690.29
IUPAC Name2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
SMILESCC(OC(=O)NC(C)P(=O)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC(C)C(=O)O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C34H47N2O11P/c1-20(2)32(40)44-24(7)46-34(42)36-23(6)48(43,47-25(8)45-33(41)21(3)4)19-29(30(37)35-22(5)31(38)39)18-26-14-16-28(17-15-26)27-12-10-9-11-13-27/h9-17,20-25,29H,18-19H2,1-8H3,(H,35,37)(H,36,42)(H,38,39)/t22?,23?,24?,25?,29-,48?/m1/s1
InChIKeyFIILPQGMIICWJM-VKLALGASSA-N
XLogP5.56
TPSA183.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-[[hydroxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70145485
(2S)-2-[[(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70146309
2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid
CID 91129964
(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 166751515
2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901
(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445902
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 10916375
(2S)-2-[[(2R)-2-[formyl(hydroxy)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 165152539

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (CID 143929281) is 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is CC(OC(=O)NC(C)P(=O)(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NC(C)C(=O)O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C.
What is the InChIKey of 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is FIILPQGMIICWJM-VKLALGASSA-N. The full InChI is InChI=1S/C34H47N2O11P/c1-20(2)32(40)44-24(7)46-34(42)36-23(6)48(43,47-25(8)45-33(41)21(3)4)19-29(30(37)35-22(5)31(38)39)18-26-14-16-28(17-15-26)27-12-10-9-11-13-27/h9-17,20-25,29H,18-19H2,1-8H3,(H,35,37)(H,36,42)(H,38,39)/t22?,23?,24?,25?,29-,48?/m1/s1.
What are the key properties of 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?
2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 690.73 g/mol, XLogP of 5.56, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 143929281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).