(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate

C18H19NO5 — CID 45157536

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
SMILESC[C@H]([15NH]C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.O
InChIInChI=1S/C18H17NO4.H2O/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21);1H2/t11-;/m0./s1/i19+1;
InChIKeyGAPWKFLOMOFHGO-DFUJUQFBSA-N
MW330.35 g/mol
LogP2.17
Rot. Bonds4

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate

(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate (PubChem CID 45157536) has the molecular formula C18H19NO5 and a molecular weight of 330.35 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
PubChem CID45157536
Molecular FormulaC18H19NO5
Molecular Weight330.35 g/mol
Exact Mass330.12
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
SMILESC[C@H]([15NH]C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.O
InChIInChI=1S/C18H17NO4.H2O/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21);1H2/t11-;/m0./s1/i19+1;
InChIKeyGAPWKFLOMOFHGO-DFUJUQFBSA-N
XLogP2.17
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate (CID 45157536) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate is C[C@H]([15NH]C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate?
The InChIKey is GAPWKFLOMOFHGO-DFUJUQFBSA-N. The full InChI is InChI=1S/C18H17NO4.H2O/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21);1H2/t11-;/m0./s1/i19+1;.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate has a molecular weight of 330.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate is sourced from PubChem (CID 45157536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).