(2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid

C33H36N2O6 — CID 178193569

IUPAC(2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C33H36N2O6/c1-21(40-19-22-11-3-2-4-12-22)30(32(37)38)35-31(36)27-17-9-10-18-29(27)34-33(39)41-20-28-25-15-7-5-13-23(25)24-14-6-8-16-26(24)28/h2-8,11-16,21,27-30H,9-10,17-20H2,1H3,(H,34,39)(H,35,36)(H,37,38)/t21-,27+,29-,30+/m1/s1
InChIKeyWKTHLUJJPFLEBC-CQIDVJHOSA-N
MW556.66 g/mol
LogP5.26
Rot. Bonds10

About (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid

(2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid (PubChem CID 178193569) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid
PubChem CID178193569
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Name(2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C33H36N2O6/c1-21(40-19-22-11-3-2-4-12-22)30(32(37)38)35-31(36)27-17-9-10-18-29(27)34-33(39)41-20-28-25-15-7-5-13-23(25)24-14-6-8-16-26(24)28/h2-8,11-16,21,27-30H,9-10,17-20H2,1H3,(H,34,39)(H,35,36)(H,37,38)/t21-,27+,29-,30+/m1/s1
InChIKeyWKTHLUJJPFLEBC-CQIDVJHOSA-N
XLogP5.26
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 178190822
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-hydroxybutanoic acid
CID 165485736
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 178192977
(2R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]butanoic acid
CID 178195867
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
CID 178193761
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 178199189
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
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
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]hexanoic acid
CID 178191084
(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid
CID 178195532
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(3S)-3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]hexanoic acid
CID 178191911

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid (CID 178193569) is (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid is C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid?
The InChIKey is WKTHLUJJPFLEBC-CQIDVJHOSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-21(40-19-22-11-3-2-4-12-22)30(32(37)38)35-31(36)27-17-9-10-18-29(27)34-33(39)41-20-28-25-15-7-5-13-23(25)24-14-6-8-16-26(24)28/h2-8,11-16,21,27-30H,9-10,17-20H2,1H3,(H,34,39)(H,35,36)(H,37,38)/t21-,27+,29-,30+/m1/s1.
What are the key properties of (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid?
(2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid has a molecular weight of 556.66 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 178193569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).