(3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid

C27H33N3O6 — CID 167139956

IUPAC(3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
SMILESCN(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)C(C)(C)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H33N3O6/c1-27(2,25(34)30(5)22(14-23(31)32)24(33)29(3)4)16-28-26(35)36-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-22H,14-16H2,1-5H3,(H,28,35)(H,31,32)/t22-/m0/s1
InChIKeyIQDHFMDPAOBPBF-QFIPXVFZSA-N
MW495.58 g/mol
LogP2.94
Rot. Bonds9

About (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid

(3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid (PubChem CID 167139956) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
PubChem CID167139956
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name(3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
SMILESCN(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)C(C)(C)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H33N3O6/c1-27(2,25(34)30(5)22(14-23(31)32)24(33)29(3)4)16-28-26(35)36-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-22H,14-16H2,1-5H3,(H,28,35)(H,31,32)/t22-/m0/s1
InChIKeyIQDHFMDPAOBPBF-QFIPXVFZSA-N
XLogP2.94
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
CID 167140710
3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 170308702
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
9H-fluoren-9-ylmethyl N-(3-hydroxy-2,2-dimethylpropyl)carbamate
CID 102476302
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
(3S)-4-(dimethylamino)-3-[[3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]acetyl]amino]-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
CID 169323565
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
2-[3-(dimethylamino)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-oxopropyl]sulfanylacetic acid
CID 156691973

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid (CID 167139956) is (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid is CN(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)C(C)(C)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid?
The InChIKey is IQDHFMDPAOBPBF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-27(2,25(34)30(5)22(14-23(31)32)24(33)29(3)4)16-28-26(35)36-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-22H,14-16H2,1-5H3,(H,28,35)(H,31,32)/t22-/m0/s1.
What are the key properties of (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid?
(3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid has a molecular weight of 495.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167139956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).