(2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid

C28H37F2NO6 — CID 129292495

IUPAC(2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid
SMILESC[C@H](O)C(OCc1ccccc1)[C@H](CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)Cc1ccc(F)cc1F
InChIInChI=1S/C28H37F2NO6/c1-18(32)25(36-17-19-9-6-5-7-10-19)21(15-20-13-14-22(29)16-23(20)30)11-8-12-24(26(33)34)31-27(35)37-28(2,3)4/h5-7,9-10,13-14,16,18,21,24-25,32H,8,11-12,15,17H2,1-4H3,(H,31,35)(H,33,34)/t18-,21+,24-,25?/m0/s1
InChIKeyUEZFLJMXRHZVCJ-KCZVWQCPSA-N
MW521.60 g/mol
LogP5.24
Rot. Bonds13

About (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid

(2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid (PubChem CID 129292495) has the molecular formula C28H37F2NO6 and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid.

Molecular Properties

Compound Name(2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid
PubChem CID129292495
Molecular FormulaC28H37F2NO6
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC Name(2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid
SMILESC[C@H](O)C(OCc1ccccc1)[C@H](CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)Cc1ccc(F)cc1F
InChIInChI=1S/C28H37F2NO6/c1-18(32)25(36-17-19-9-6-5-7-10-19)21(15-20-13-14-22(29)16-23(20)30)11-8-12-24(26(33)34)31-27(35)37-28(2,3)4/h5-7,9-10,13-14,16,18,21,24-25,32H,8,11-12,15,17H2,1-4H3,(H,31,35)(H,33,34)/t18-,21+,24-,25?/m0/s1
InChIKeyUEZFLJMXRHZVCJ-KCZVWQCPSA-N
XLogP5.24
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyloxycarbonyl-L-phenylalanine
CID 70878
Z-Phe-Leu-OH
CID 7272330
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid
CID 16218812
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
Boc-Lys(Z)-OH
CID 2724765
N2,N6-Bis[(phenylmethoxy)carbonyl]-L-lysine
CID 7269422
(2R)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
CID 7269335
N2,N6-Dibenzyloxycarbonyl-L-lysine
CID 98197
3-Benzyloxycarbonylamino-2-hydroxy-4-phenyl-butyric acid
CID 10958449

Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid?
The IUPAC name of (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid (CID 129292495) is (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid.
What is the SMILES notation for (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid?
The canonical SMILES for (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid is C[C@H](O)C(OCc1ccccc1)[C@H](CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)Cc1ccc(F)cc1F.
What is the InChIKey of (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid?
The InChIKey is UEZFLJMXRHZVCJ-KCZVWQCPSA-N. The full InChI is InChI=1S/C28H37F2NO6/c1-18(32)25(36-17-19-9-6-5-7-10-19)21(15-20-13-14-22(29)16-23(20)30)11-8-12-24(26(33)34)31-27(35)37-28(2,3)4/h5-7,9-10,13-14,16,18,21,24-25,32H,8,11-12,15,17H2,1-4H3,(H,31,35)(H,33,34)/t18-,21+,24-,25?/m0/s1.
What are the key properties of (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid?
(2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid has a molecular weight of 521.60 g/mol, XLogP of 5.24, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S)-6-[(2,4-difluorophenyl)methyl]-8-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylmethoxynonanoic acid is sourced from PubChem (CID 129292495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).