(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C19H19NO4 — CID 853016

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C19H19NO4/c1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22)/t17-/m0/s1
InChIKeyXQIRYUNKLVPVRR-KRWDZBQOSA-N
MW325.36 g/mol
LogP3.39
Rot. Bonds5

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 853016) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID853016
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C19H19NO4/c1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22)/t17-/m0/s1
InChIKeyXQIRYUNKLVPVRR-KRWDZBQOSA-N
XLogP3.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 853016) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is XQIRYUNKLVPVRR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.39, 5 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-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 853016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).