butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate

C32H44N2O7 — CID 121322354

IUPACbutyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate
SMILESCCCCOC(=O)[C@@H](N(C)C(=O)[C@@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C(OC)OC
InChIInChI=1S/C32H44N2O7/c1-9-10-19-40-29(36)27(32(3,4)30(38-7)39-8)34(6)28(35)21(2)33(5)31(37)41-20-26-24-17-13-11-15-22(24)23-16-12-14-18-25(23)26/h11-18,21,26-27,30H,9-10,19-20H2,1-8H3/t21-,27-/m1/s1
InChIKeyCDMMPEFLOKDZDV-JIPXPUAJSA-N
MW568.71 g/mol
LogP5.07
Rot. Bonds13

About butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate

butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate (PubChem CID 121322354) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate
PubChem CID121322354
Molecular FormulaC32H44N2O7
Molecular Weight568.71 g/mol
Exact Mass568.31
IUPAC Namebutyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate
SMILESCCCCOC(=O)[C@@H](N(C)C(=O)[C@@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C(OC)OC
InChIInChI=1S/C32H44N2O7/c1-9-10-19-40-29(36)27(32(3,4)30(38-7)39-8)34(6)28(35)21(2)33(5)31(37)41-20-26-24-17-13-11-15-22(24)23-16-12-14-18-25(23)26/h11-18,21,26-27,30H,9-10,19-20H2,1-8H3/t21-,27-/m1/s1
InChIKeyCDMMPEFLOKDZDV-JIPXPUAJSA-N
XLogP5.07
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate
CID 121322355
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
[(2R,3R)-4-butoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (3S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylpentanoate
CID 172505997
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate
CID 176832325
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91718545

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate?
The IUPAC name of butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate (CID 121322354) is butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate.
What is the SMILES notation for butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate?
The canonical SMILES for butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate is CCCCOC(=O)[C@@H](N(C)C(=O)[C@@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C(OC)OC.
What is the InChIKey of butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate?
The InChIKey is CDMMPEFLOKDZDV-JIPXPUAJSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-9-10-19-40-29(36)27(32(3,4)30(38-7)39-8)34(6)28(35)21(2)33(5)31(37)41-20-26-24-17-13-11-15-22(24)23-16-12-14-18-25(23)26/h11-18,21,26-27,30H,9-10,19-20H2,1-8H3/t21-,27-/m1/s1.
What are the key properties of butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate?
butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate has a molecular weight of 568.71 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate is sourced from PubChem (CID 121322354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).