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

C33H35N3O8 — CID 71141146

IUPACmethyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C[C@H](NC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C33H35N3O8/c1-20(34-33(41)44-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27)31(39)36-28(32(40)43-3)18-21-12-14-22(15-13-21)35-29(37)16-17-30(38)42-2/h4-15,20,27-28H,16-19H2,1-3H3,(H,34,41)(H,35,37)(H,36,39)/t20?,28-/m0/s1
InChIKeyRINKARNUWKNDAD-GPIXMLASSA-N
MW601.66 g/mol
LogP3.71
Rot. Bonds12

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

methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate (PubChem CID 71141146) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 g/mol. Its IUPAC name is methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
PubChem CID71141146
Molecular FormulaC33H35N3O8
Molecular Weight601.66 g/mol
Exact Mass601.24
IUPAC Namemethyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(C[C@H](NC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1
InChIInChI=1S/C33H35N3O8/c1-20(34-33(41)44-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27)31(39)36-28(32(40)43-3)18-21-12-14-22(15-13-21)35-29(37)16-17-30(38)42-2/h4-15,20,27-28H,16-19H2,1-3H3,(H,34,41)(H,35,37)(H,36,39)/t20?,28-/m0/s1
InChIKeyRINKARNUWKNDAD-GPIXMLASSA-N
XLogP3.71
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate
CID 59367354
4-[[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68762660
tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate
CID 71141150
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 12967892
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
(2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid
CID 68762691
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102250423
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]propanoic acid
CID 172529810

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate (CID 71141146) is methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(C[C@H](NC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate?
The InChIKey is RINKARNUWKNDAD-GPIXMLASSA-N. The full InChI is InChI=1S/C33H35N3O8/c1-20(34-33(41)44-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27)31(39)36-28(32(40)43-3)18-21-12-14-22(15-13-21)35-29(37)16-17-30(38)42-2/h4-15,20,27-28H,16-19H2,1-3H3,(H,34,41)(H,35,37)(H,36,39)/t20?,28-/m0/s1.
What are the key properties of methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate?
methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate has a molecular weight of 601.66 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 71141146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).