(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid

C27H27NO5 — CID 51340604

IUPAC(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid
SMILESC[C@H](OCc1ccccc1)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27NO5/c1-18(32-16-19-9-3-2-4-10-19)25(15-26(29)30)28-27(31)33-17-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h2-14,18,24-25H,15-17H2,1H3,(H,28,31)(H,29,30)/t18-,25-/m0/s1
InChIKeyACHPKDHTVTXVPN-BVZFJXPGSA-N
MW445.52 g/mol
LogP4.97
Rot. Bonds9

About (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid

(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid (PubChem CID 51340604) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid
PubChem CID51340604
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid
SMILESC[C@H](OCc1ccccc1)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27NO5/c1-18(32-16-19-9-3-2-4-10-19)25(15-26(29)30)28-27(31)33-17-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h2-14,18,24-25H,15-17H2,1H3,(H,28,31)(H,29,30)/t18-,25-/m0/s1
InChIKeyACHPKDHTVTXVPN-BVZFJXPGSA-N
XLogP4.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
(2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate
CID 90891694
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid
CID 178195532
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid
CID 165480222
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 165498922
cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196089
9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 135015195
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
CID 175451264

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid?
The IUPAC name of (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid (CID 51340604) is (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid.
What is the SMILES notation for (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid?
The canonical SMILES for (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid is C[C@H](OCc1ccccc1)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid?
The InChIKey is ACHPKDHTVTXVPN-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H27NO5/c1-18(32-16-19-9-3-2-4-10-19)25(15-26(29)30)28-27(31)33-17-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h2-14,18,24-25H,15-17H2,1H3,(H,28,31)(H,29,30)/t18-,25-/m0/s1.
What are the key properties of (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid?
(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid has a molecular weight of 445.52 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid is sourced from PubChem (CID 51340604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).