(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H25NO5 — CID 103667821

IUPAC(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCOc1ccccc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO5/c1-2-31-24-14-8-7-13-21(24)23(15-25(28)29)27-26(30)32-16-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-14,22-23H,2,15-16H2,1H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyLVJUCWZWVJVMAD-QHCPKHFHSA-N
MW431.49 g/mol
LogP5.14
Rot. Bonds8

About (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103667821) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103667821
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCCOc1ccccc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO5/c1-2-31-24-14-8-7-13-21(24)23(15-25(28)29)27-26(30)32-16-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-14,22-23H,2,15-16H2,1H3,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKeyLVJUCWZWVJVMAD-QHCPKHFHSA-N
XLogP5.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667853
3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667878
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840616
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840527
(3R)-3-[4-(diethoxymethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7158552
3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667898
(3R)-3-(2,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840612
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103893242
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696729

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103667821) is (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCOc1ccccc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is LVJUCWZWVJVMAD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25NO5/c1-2-31-24-14-8-7-13-21(24)23(15-25(28)29)27-26(30)32-16-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-14,22-23H,2,15-16H2,1H3,(H,27,30)(H,28,29)/t23-/m0/s1.
What are the key properties of (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103667821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).