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

C31H40N2O5 — CID 121322355

IUPACbutyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)[C@@H](C(=O)OCCCC)N(C)C(=O)[C@@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H40N2O5/c1-8-10-19-37-29(35)27(31(4,5)9-2)33(7)28(34)21(3)32(6)30(36)38-20-26-24-17-13-11-15-22(24)23-16-12-14-18-25(23)26/h9,11-18,21,26-27H,2,8,10,19-20H2,1,3-7H3/t21-,27-/m1/s1
InChIKeyAWNGWTVHGLYHGR-JIPXPUAJSA-N
MW520.67 g/mol
LogP5.64
Rot. Bonds11

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

butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate (PubChem CID 121322355) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate
PubChem CID121322355
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Namebutyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)[C@@H](C(=O)OCCCC)N(C)C(=O)[C@@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H40N2O5/c1-8-10-19-37-29(35)27(31(4,5)9-2)33(7)28(34)21(3)32(6)30(36)38-20-26-24-17-13-11-15-22(24)23-16-12-14-18-25(23)26/h9,11-18,21,26-27H,2,8,10,19-20H2,1,3-7H3/t21-,27-/m1/s1
InChIKeyAWNGWTVHGLYHGR-JIPXPUAJSA-N
XLogP5.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4,4-dimethoxy-3,3-dimethylbutanoate
CID 121322354
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
(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
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 57345952
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hept-3-enoic acid
CID 139211275
prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
CID 169025068
prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
CID 164550283

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate?
The IUPAC name of butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate (CID 121322355) is butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate.
What is the SMILES notation for butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate?
The canonical SMILES for butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate is C=CC(C)(C)[C@@H](C(=O)OCCCC)N(C)C(=O)[C@@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate?
The InChIKey is AWNGWTVHGLYHGR-JIPXPUAJSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-8-10-19-37-29(35)27(31(4,5)9-2)33(7)28(34)21(3)32(6)30(36)38-20-26-24-17-13-11-15-22(24)23-16-12-14-18-25(23)26/h9,11-18,21,26-27H,2,8,10,19-20H2,1,3-7H3/t21-,27-/m1/s1.
What are the key properties of butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate?
butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate has a molecular weight of 520.67 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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]-3,3-dimethylpent-4-enoate is sourced from PubChem (CID 121322355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).