(2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid

C27H32N2O6 — CID 178192761

IUPAC(2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H32N2O6/c1-16(30)25(26(32)33)29-24(31)14-17-8-2-7-13-23(17)28-27(34)35-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,16-17,22-23,25,30H,2,7-8,13-15H2,1H3,(H,28,34)(H,29,31)(H,32,33)/t16-,17-,23-,25+/m1/s1
InChIKeyGVFSAKTVBFYKSA-XHLCJZQQSA-N
MW480.56 g/mol
LogP3.42
Rot. Bonds8

About (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 178192761) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid
PubChem CID178192761
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H32N2O6/c1-16(30)25(26(32)33)29-24(31)14-17-8-2-7-13-23(17)28-27(34)35-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,16-17,22-23,25,30H,2,7-8,13-15H2,1H3,(H,28,34)(H,29,31)(H,32,33)/t16-,17-,23-,25+/m1/s1
InChIKeyGVFSAKTVBFYKSA-XHLCJZQQSA-N
XLogP3.42
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]propanoic acid
CID 178199342
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-hydroxybutanoic acid
CID 165485736
2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetic acid
CID 170899998
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-2-methylbutanoic acid
CID 178198294
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 178190822
(E)-4-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]but-2-enoic acid
CID 178192516
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
(2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 178193569
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 178192977

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid (CID 178192761) is (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)C[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is GVFSAKTVBFYKSA-XHLCJZQQSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-16(30)25(26(32)33)29-24(31)14-17-8-2-7-13-23(17)28-27(34)35-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-6,9-12,16-17,22-23,25,30H,2,7-8,13-15H2,1H3,(H,28,34)(H,29,31)(H,32,33)/t16-,17-,23-,25+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 480.56 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 178192761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).