2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid

C30H32NO8P — CID 11541403

IUPAC2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid
SMILESCOC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H32NO8P/c1-38-28(32)16-15-27(40(36,37)19-21(29(33)34)17-20-9-3-2-4-10-20)31-30(35)39-18-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,21,26-27H,15-19H2,1H3,(H,31,35)(H,33,34)(H,36,37)
InChIKeyCENVOTISRKMDGE-UHFFFAOYSA-N
MW565.56 g/mol
LogP5.02
Rot. Bonds12

About 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid

2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid (PubChem CID 11541403) has the molecular formula C30H32NO8P and a molecular weight of 565.56 g/mol. Its IUPAC name is 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid
PubChem CID11541403
Molecular FormulaC30H32NO8P
Molecular Weight565.56 g/mol
Exact Mass565.19
IUPAC Name2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid
SMILESCOC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H32NO8P/c1-38-28(32)16-15-27(40(36,37)19-21(29(33)34)17-20-9-3-2-4-10-20)31-30(35)39-18-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,21,26-27H,15-19H2,1H3,(H,31,35)(H,33,34)(H,36,37)
InChIKeyCENVOTISRKMDGE-UHFFFAOYSA-N
XLogP5.02
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid with MolForge

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Related Compounds

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
(2S)-2-deuterio-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid
CID 24773494
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 45139540
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 59367354
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[hydroxy(phenylmethoxy)phosphoryl]phenyl]propanoic acid
CID 139211124
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-6-phenylhexanoic acid
CID 90091636
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
CID 118431285
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid (CID 11541403) is 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid is COC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)P(=O)(O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid?
The InChIKey is CENVOTISRKMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32NO8P/c1-38-28(32)16-15-27(40(36,37)19-21(29(33)34)17-20-9-3-2-4-10-20)31-30(35)39-18-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h2-14,21,26-27H,15-19H2,1H3,(H,31,35)(H,33,34)(H,36,37).
What are the key properties of 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid?
2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid has a molecular weight of 565.56 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 11541403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).