(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid

C24H25N3O4 — CID 103696729

IUPAC(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25N3O4/c1-2-11-27-15-25-13-22(27)21(12-23(28)29)26-24(30)31-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,13,15,20-21H,2,11-12,14H2,1H3,(H,26,30)(H,28,29)/t21-/m0/s1
InChIKeyBKRHMGGMEFNVMG-NRFANRHFSA-N
MW419.48 g/mol
LogP4.35
Rot. Bonds8

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid (PubChem CID 103696729) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
PubChem CID103696729
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25N3O4/c1-2-11-27-15-25-13-22(27)21(12-23(28)29)26-24(30)31-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,13,15,20-21H,2,11-12,14H2,1H3,(H,26,30)(H,28,29)/t21-/m0/s1
InChIKeyBKRHMGGMEFNVMG-NRFANRHFSA-N
XLogP4.35
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 103696681
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103893242
3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667878
(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667821
(3R)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667853
methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 72707919
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methoxy-1,3-dimethylpyrazol-4-yl)propanoic acid
CID 104860895
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633
3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104861967
(3R)-3-[4-(diethoxymethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7158552
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid?
The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid (CID 103696729) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid is CCCn1cncc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid?
The InChIKey is BKRHMGGMEFNVMG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-11-27-15-25-13-22(27)21(12-23(28)29)26-24(30)31-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,13,15,20-21H,2,11-12,14H2,1H3,(H,26,30)(H,28,29)/t21-/m0/s1.
What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid?
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 103696729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).