(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid

C28H34N2O5 — CID 178192977

IUPAC(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H34N2O5/c1-17(2)15-25(27(32)33)29-26(31)22-13-7-8-14-24(22)30-28(34)35-16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17,22-25H,7-8,13-16H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t22-,24+,25-/m0/s1
InChIKeyUJCVDOGGQXBQFS-CAOCKLPOSA-N
MW478.59 g/mol
LogP4.70
Rot. Bonds8

About (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid (PubChem CID 178192977) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
PubChem CID178192977
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H34N2O5/c1-17(2)15-25(27(32)33)29-26(31)22-13-7-8-14-24(22)30-28(34)35-16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17,22-25H,7-8,13-16H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t22-,24+,25-/m0/s1
InChIKeyUJCVDOGGQXBQFS-CAOCKLPOSA-N
XLogP4.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(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)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)cyclopentanecarbonyl]amino]hexanoic acid
CID 178191084
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 178199189
(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
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
cis-(1R,2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoyl]amino]cyclopentane-1-carboxylic acid
CID 178195500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid (CID 178192977) is (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The InChIKey is UJCVDOGGQXBQFS-CAOCKLPOSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-17(2)15-25(27(32)33)29-26(31)22-13-7-8-14-24(22)30-28(34)35-16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,17,22-25H,7-8,13-16H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)/t22-,24+,25-/m0/s1.
What are the key properties of (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 178192977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).