(2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid

C28H42NO5P — CID 163214461

IUPAC(2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid
SMILESCCOP(=O)(Oc1c(C(C)C)cccc1C(C)C)N(C(CC)CC)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H42NO5P/c1-8-23(9-2)29(26(28(30)31)19-22-15-12-11-13-16-22)35(32,33-10-3)34-27-24(20(4)5)17-14-18-25(27)21(6)7/h11-18,20-21,23,26H,8-10,19H2,1-7H3,(H,30,31)/t26-,35?/m0/s1
InChIKeyILVRTBVXOQXMCD-HJYWNDIWSA-N
MW503.62 g/mol
LogP7.64
Rot. Bonds14

About (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid

(2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid (PubChem CID 163214461) has the molecular formula C28H42NO5P and a molecular weight of 503.62 g/mol. Its IUPAC name is (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid
PubChem CID163214461
Molecular FormulaC28H42NO5P
Molecular Weight503.62 g/mol
Exact Mass503.28
IUPAC Name(2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid
SMILESCCOP(=O)(Oc1c(C(C)C)cccc1C(C)C)N(C(CC)CC)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H42NO5P/c1-8-23(9-2)29(26(28(30)31)19-22-15-12-11-13-16-22)35(32,33-10-3)34-27-24(20(4)5)17-14-18-25(27)21(6)7/h11-18,20-21,23,26H,8-10,19H2,1-7H3,(H,30,31)/t26-,35?/m0/s1
InChIKeyILVRTBVXOQXMCD-HJYWNDIWSA-N
XLogP7.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]acetate
CID 164681533
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
2-diethoxyphosphorylethylbenzene
CID 3448525
CID 160513351
CID 160513351
(3R)-2-[[[2,6-di(propan-2-yl)phenoxy]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylpentanoic acid
CID 174884539
2-[benzyl(ethoxy)phosphoryl]oxy-1-butan-2-yl-3-propylbenzene
CID 137470268
(2S)-2-[diphenylphosphoryl(methyl)amino]-3-phenylpropanoic acid
CID 71387585
2-[[[2,6-di(propan-2-yl)phenoxy]-(hydroxymethyl)phosphoryl]amino]-2-methylbutanoic acid
CID 174885101
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
ethyl 2-[[[2,6-di(propan-2-yl)phenoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 118909709
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid (CID 163214461) is (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid is CCOP(=O)(Oc1c(C(C)C)cccc1C(C)C)N(C(CC)CC)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid?
The InChIKey is ILVRTBVXOQXMCD-HJYWNDIWSA-N. The full InChI is InChI=1S/C28H42NO5P/c1-8-23(9-2)29(26(28(30)31)19-22-15-12-11-13-16-22)35(32,33-10-3)34-27-24(20(4)5)17-14-18-25(27)21(6)7/h11-18,20-21,23,26H,8-10,19H2,1-7H3,(H,30,31)/t26-,35?/m0/s1.
What are the key properties of (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid?
(2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid has a molecular weight of 503.62 g/mol, XLogP of 7.64, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]-pentan-3-ylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 163214461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).