(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid

C29H37N3O6 — CID 167140710

IUPAC(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
SMILESCC(C)C[C@@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H37N3O6/c1-18(2)15-24(28(36)31(5)25(16-26(33)34)27(35)30(3)4)32(6)29(37)38-17-23-21-13-9-7-11-19(21)20-12-8-10-14-22(20)23/h7-14,18,23-25H,15-17H2,1-6H3,(H,33,34)/t24-,25-/m0/s1
InChIKeyPAUWCYOXSGRAIQ-DQEYMECFSA-N
MW523.63 g/mol
LogP3.67
Rot. Bonds10

About (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid

(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid (PubChem CID 167140710) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
PubChem CID167140710
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Name(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
SMILESCC(C)C[C@@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H37N3O6/c1-18(2)15-24(28(36)31(5)25(16-26(33)34)27(35)30(3)4)32(6)29(37)38-17-23-21-13-9-7-11-19(21)20-12-8-10-14-22(20)23/h7-14,18,23-25H,15-17H2,1-6H3,(H,33,34)/t24-,25-/m0/s1
InChIKeyPAUWCYOXSGRAIQ-DQEYMECFSA-N
XLogP3.67
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
CID 170225875
2-[3-(dimethylamino)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-oxopropyl]sulfanylacetic acid
CID 156691973
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(3S)-4-(dimethylamino)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]-methylamino]-4-oxobutanoic acid
CID 167139956
(3S)-3-[[(2R)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-oxo-4-piperidin-1-ylbutanoic acid
CID 169055628
3-[[2-cyclopentyl-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 170308702
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid (CID 167140710) is (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid is CC(C)C[C@@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid?
The InChIKey is PAUWCYOXSGRAIQ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-18(2)15-24(28(36)31(5)25(16-26(33)34)27(35)30(3)4)32(6)29(37)38-17-23-21-13-9-7-11-19(21)20-12-8-10-14-22(20)23/h7-14,18,23-25H,15-17H2,1-6H3,(H,33,34)/t24-,25-/m0/s1.
What are the key properties of (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid?
(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid has a molecular weight of 523.63 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167140710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).