4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C29H28N2O7 — CID 68762660

IUPAC4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C29H28N2O7/c1-37-28(35)25(31-26(32)14-15-27(33)34)16-18-10-12-19(13-11-18)30-29(36)38-17-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24-25H,14-17H2,1H3,(H,30,36)(H,31,32)(H,33,34)
InChIKeyXWIPIZPAWFICKE-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.11
Rot. Bonds10

About 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 68762660) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID68762660
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Name4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C29H28N2O7/c1-37-28(35)25(31-26(32)14-15-27(33)34)16-18-10-12-19(13-11-18)30-29(36)38-17-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24-25H,14-17H2,1H3,(H,30,36)(H,31,32)(H,33,34)
InChIKeyXWIPIZPAWFICKE-UHFFFAOYSA-N
XLogP4.11
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 59367354
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 71141146
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
(2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid
CID 68762691
ethane;(2R)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 91238518
methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 101161019
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]propanoic acid
CID 172529810
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 7021126

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 68762660) is 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XWIPIZPAWFICKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-37-28(35)25(31-26(32)14-15-27(33)34)16-18-10-12-19(13-11-18)30-29(36)38-17-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24-25H,14-17H2,1H3,(H,30,36)(H,31,32)(H,33,34).
What are the key properties of 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 516.55 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 68762660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).