(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid

C23H27NO5 — CID 170895498

IUPAC(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid
SMILESCC[C@H](C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O)CC(=O)O
InChIInChI=1S/C23H27NO5/c1-3-14(2)22(20(25)12-21(26)27)24-23(28)29-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20,22,25H,3,12-13H2,1-2H3,(H,24,28)(H,26,27)/t14-,20-,22?/m0/s1
InChIKeyQTHRPXQGSVSFOG-HDCKCIJKSA-N
MW397.47 g/mol
LogP3.78
Rot. Bonds8

About (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid

(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid (PubChem CID 170895498) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid.

Molecular Properties

Compound Name(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid
PubChem CID170895498
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid
SMILESCC[C@H](C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O)CC(=O)O
InChIInChI=1S/C23H27NO5/c1-3-14(2)22(20(25)12-21(26)27)24-23(28)29-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20,22,25H,3,12-13H2,1-2H3,(H,24,28)(H,26,27)/t14-,20-,22?/m0/s1
InChIKeyQTHRPXQGSVSFOG-HDCKCIJKSA-N
XLogP3.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
CID 4712557
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid?
The IUPAC name of (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid (CID 170895498) is (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid.
What is the SMILES notation for (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid?
The canonical SMILES for (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid is CC[C@H](C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid?
The InChIKey is QTHRPXQGSVSFOG-HDCKCIJKSA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-14(2)22(20(25)12-21(26)27)24-23(28)29-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20,22,25H,3,12-13H2,1-2H3,(H,24,28)(H,26,27)/t14-,20-,22?/m0/s1.
What are the key properties of (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid?
(3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid is sourced from PubChem (CID 170895498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).