(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid

C23H23N3O4 — CID 172529821

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccn(C)n1)C(=O)O
InChIInChI=1S/C23H23N3O4/c1-25-12-11-15(24-25)13-21(22(27)28)26(2)23(29)30-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-12,20-21H,13-14H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyMRTQGHXOKJQIOB-NRFANRHFSA-N
MW405.45 g/mol
LogP3.30
Rot. Bonds6

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid (PubChem CID 172529821) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid
PubChem CID172529821
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccn(C)n1)C(=O)O
InChIInChI=1S/C23H23N3O4/c1-25-12-11-15(24-25)13-21(22(27)28)26(2)23(29)30-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-12,20-21H,13-14H2,1-2H3,(H,27,28)/t21-/m0/s1
InChIKeyMRTQGHXOKJQIOB-NRFANRHFSA-N
XLogP3.30
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
3-(5-chloro-3-pyridinyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155695585
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid
CID 155695232
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid
CID 174175763
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 155695169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid (CID 172529821) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccn(C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid?
The InChIKey is MRTQGHXOKJQIOB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-25-12-11-15(24-25)13-21(22(27)28)26(2)23(29)30-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-12,20-21H,13-14H2,1-2H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid has a molecular weight of 405.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 172529821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).