(3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid

C24H25F3N2O5 — CID 165476504

IUPAC(3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C24H25F3N2O5/c1-14(12-22(31)32)28-21(30)11-10-20(24(25,26)27)29-23(33)34-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19-20H,10-13H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t14-,20-/m0/s1
InChIKeyMFHTYCWQKXNMJY-XOBRGWDASA-N
MW478.47 g/mol
LogP4.22
Rot. Bonds9

About (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid

(3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid (PubChem CID 165476504) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid
PubChem CID165476504
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name(3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F
InChIInChI=1S/C24H25F3N2O5/c1-14(12-22(31)32)28-21(30)11-10-20(24(25,26)27)29-23(33)34-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19-20H,10-13H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t14-,20-/m0/s1
InChIKeyMFHTYCWQKXNMJY-XOBRGWDASA-N
XLogP4.22
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]-methylamino]-2-methylpropanoic acid
CID 165466498
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-5,5-dimethylhexanoic acid
CID 165487799
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
CID 57368211
9H-fluoren-9-ylmethyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 101460179
9H-fluoren-9-ylmethyl N-(1-sulfanylpropan-2-yl)carbamate
CID 20732098
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid (CID 165476504) is (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid is C[C@@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F.
What is the InChIKey of (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid?
The InChIKey is MFHTYCWQKXNMJY-XOBRGWDASA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-14(12-22(31)32)28-21(30)11-10-20(24(25,26)27)29-23(33)34-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19-20H,10-13H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t14-,20-/m0/s1.
What are the key properties of (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid?
(3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid has a molecular weight of 478.47 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoyl]amino]butanoic acid is sourced from PubChem (CID 165476504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).