(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H21N3O5 — CID 169024955

IUPAC(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1
InChIInChI=1S/C24H21N3O5/c25-22(28)20-10-9-14(12-26-20)11-21(23(29)30)27-24(31)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19,21H,11,13H2,(H2,25,28)(H,27,31)(H,29,30)/t21-/m0/s1
InChIKeyGHUUMMVAJLKHFA-NRFANRHFSA-N
MW431.45 g/mol
LogP2.71
Rot. Bonds7

About (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 169024955) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID169024955
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1
InChIInChI=1S/C24H21N3O5/c25-22(28)20-10-9-14(12-26-20)11-21(23(29)30)27-24(31)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19,21H,11,13H2,(H2,25,28)(H,27,31)(H,29,30)/t21-/m0/s1
InChIKeyGHUUMMVAJLKHFA-NRFANRHFSA-N
XLogP2.71
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(2-methylphenyl)-3-pyridinyl]propanoic acid
CID 67243132
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170882018
CID 175564084
CID 175564084
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-morpholin-4-yl-3-pyridinyl)propanoic acid
CID 170882100
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170451425
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67243849
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
CID 74223802

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 169024955) is (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is NC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1.
What is the InChIKey of (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is GHUUMMVAJLKHFA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21N3O5/c25-22(28)20-10-9-14(12-26-20)11-21(23(29)30)27-24(31)32-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19,21H,11,13H2,(H2,25,28)(H,27,31)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 431.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-carbamoyl-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 169024955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).