(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate

C18H19NO6 — CID 70700086

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
SMILESO.O=C(N[C@@H](CO)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H17NO5.H2O/c20-9-16(17(21)22)19-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;/h1-8,15-16,20H,9-10H2,(H,19,23)(H,21,22);1H2/t16-;/m0./s1
InChIKeyRWWKTJDSARSZJL-NTISSMGPSA-N
MW345.35 g/mol
LogP1.15
Rot. Bonds5

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate (PubChem CID 70700086) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
PubChem CID70700086
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
SMILESO.O=C(N[C@@H](CO)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H17NO5.H2O/c20-9-16(17(21)22)19-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;/h1-8,15-16,20H,9-10H2,(H,19,23)(H,21,22);1H2/t16-;/m0./s1
InChIKeyRWWKTJDSARSZJL-NTISSMGPSA-N
XLogP1.15
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoic acid;9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]carbamate
CID 157268778
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate (CID 70700086) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate is O.O=C(N[C@@H](CO)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate?
The InChIKey is RWWKTJDSARSZJL-NTISSMGPSA-N. The full InChI is InChI=1S/C18H17NO5.H2O/c20-9-16(17(21)22)19-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;/h1-8,15-16,20H,9-10H2,(H,19,23)(H,21,22);1H2/t16-;/m0./s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate has a molecular weight of 345.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate is sourced from PubChem (CID 70700086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).