methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate

C30H30N2O7 — CID 59367354

IUPACmethyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C30H30N2O7/c1-37-28(34)16-15-27(33)31-20-13-11-19(12-14-20)17-26(29(35)38-2)32-30(36)39-18-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,25-26H,15-18H2,1-2H3,(H,31,33)(H,32,36)/t26-/m0/s1
InChIKeyVVMWCELKLBXDKU-SANMLTNESA-N
MW530.58 g/mol
LogP4.20
Rot. Bonds10

About methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate

methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate (PubChem CID 59367354) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
PubChem CID59367354
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Namemethyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C30H30N2O7/c1-37-28(34)16-15-27(33)31-20-13-11-19(12-14-20)17-26(29(35)38-2)32-30(36)39-18-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,25-26H,15-18H2,1-2H3,(H,31,33)(H,32,36)/t26-/m0/s1
InChIKeyVVMWCELKLBXDKU-SANMLTNESA-N
XLogP4.20
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 71141146
4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68762660
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid
CID 68762691
(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
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
CID 118347527
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 7021126
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate (CID 59367354) is methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate?
The InChIKey is VVMWCELKLBXDKU-SANMLTNESA-N. The full InChI is InChI=1S/C30H30N2O7/c1-37-28(34)16-15-27(33)31-20-13-11-19(12-14-20)17-26(29(35)38-2)32-30(36)39-18-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,25-26H,15-18H2,1-2H3,(H,31,33)(H,32,36)/t26-/m0/s1.
What are the key properties of methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate?
methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate has a molecular weight of 530.58 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 59367354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).