(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C23H23N3O4 — CID 103893242

IUPAC(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1nn(C)cc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H23N3O4/c1-14-19(12-26(2)25-14)21(11-22(27)28)24-23(29)30-13-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,12,20-21H,11,13H2,1-2H3,(H,24,29)(H,27,28)/t21-/m0/s1
InChIKeyQQQUJUNMQLWTPO-NRFANRHFSA-N
MW405.45 g/mol
LogP3.78
Rot. Bonds6

About (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103893242) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103893242
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1nn(C)cc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H23N3O4/c1-14-19(12-26(2)25-14)21(11-22(27)28)24-23(29)30-13-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,12,20-21H,11,13H2,1-2H3,(H,24,29)(H,27,28)/t21-/m0/s1
InChIKeyQQQUJUNMQLWTPO-NRFANRHFSA-N
XLogP3.78
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methoxy-1,3-dimethylpyrazol-4-yl)propanoic acid
CID 104860895
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 103696681
3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667898
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696729
3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667878
(3R)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667853
(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667821
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840527
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840616
2-(1,3-dimethylpyrazol-4-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]acetic acid
CID 103893223

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103893242) is (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1nn(C)cc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is QQQUJUNMQLWTPO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-14-19(12-26(2)25-14)21(11-22(27)28)24-23(29)30-13-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,12,20-21H,11,13H2,1-2H3,(H,24,29)(H,27,28)/t21-/m0/s1.
What are the key properties of (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 405.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103893242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).