1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid

C28H39N2O8P — CID 91129964

IUPAC1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid
SMILESCCOC(=O)OC(C)OC(=O)C(C)C(C)NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(C)N
InChIInChI=1S/C28H39N2O8P/c1-6-36-28(33)38-21(5)37-27(32)18(2)19(3)30-26(31)25(17-39(34,35)20(4)29)16-22-12-14-24(15-13-22)23-10-8-7-9-11-23/h7-15,18-21,25H,6,16-17,29H2,1-5H3,(H,30,31)(H,34,35)
InChIKeyBIIIPSMWTHXPOE-UHFFFAOYSA-N
MW562.60 g/mol
LogP4.29
Rot. Bonds13

About 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid

1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid (PubChem CID 91129964) has the molecular formula C28H39N2O8P and a molecular weight of 562.60 g/mol. Its IUPAC name is 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid.

Molecular Properties

Compound Name1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid
PubChem CID91129964
Molecular FormulaC28H39N2O8P
Molecular Weight562.60 g/mol
Exact Mass562.24
IUPAC Name1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid
SMILESCCOC(=O)OC(C)OC(=O)C(C)C(C)NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(C)N
InChIInChI=1S/C28H39N2O8P/c1-6-36-28(33)38-21(5)37-27(32)18(2)19(3)30-26(31)25(17-39(34,35)20(4)29)16-22-12-14-24(15-13-22)23-10-8-7-9-11-23/h7-15,18-21,25H,6,16-17,29H2,1-5H3,(H,30,31)(H,34,35)
InChIKeyBIIIPSMWTHXPOE-UHFFFAOYSA-N
XLogP4.29
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
[3-ethoxy-3-oxo-2-[(4-phenylphenyl)methyl]propyl]-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 18668669
2-[[(2S)-2-[[1-(2-methylpropanoyloxy)ethoxy-[1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 143929281
2-[[hydroxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 10719553
(2S,3S)-2-[[2-[[hydroxy(2-phenylethyl)phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 166751515
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185
(2S)-2-[[[(1R)-1-aminoethyl]-oxidophosphoryl]methyl]-3-(4-phenylphenyl)propanoate
CID 176862423
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
2-[[ethyl(hydroxy)phosphoryl]methyl]-3-(4-phenylphenyl)propanoic acid
CID 90197101
[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 24828441
[(1R)-1-[[(2S)-2-benzyl-3-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-oxopropyl]-hydroxyphosphoryl]propyl]azanium bromide
CID 10649442
5-amino-2-benzyl-1-[[1-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-1-oxobutan-2-yl]amino]-7-methylsulfonyl-1-oxoheptane-4,4-disulfinic acid
CID 175105910

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid?
The IUPAC name of 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid (CID 91129964) is 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid.
What is the SMILES notation for 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid?
The canonical SMILES for 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid is CCOC(=O)OC(C)OC(=O)C(C)C(C)NC(=O)C(Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)C(C)N.
What is the InChIKey of 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid?
The InChIKey is BIIIPSMWTHXPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N2O8P/c1-6-36-28(33)38-21(5)37-27(32)18(2)19(3)30-26(31)25(17-39(34,35)20(4)29)16-22-12-14-24(15-13-22)23-10-8-7-9-11-23/h7-15,18-21,25H,6,16-17,29H2,1-5H3,(H,30,31)(H,34,35).
What are the key properties of 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid?
1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid has a molecular weight of 562.60 g/mol, XLogP of 4.29, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl-[3-[[4-(1-ethoxycarbonyloxyethoxy)-3-methyl-4-oxobutan-2-yl]amino]-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phosphinic acid is sourced from PubChem (CID 91129964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).