(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid

C28H23NO7 — CID 11397585

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
SMILESCOc1ccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C28H23NO7/c1-34-17-10-11-18-16(13-26(30)36-25(18)14-17)12-24(27(31)32)29-28(33)35-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-11,13-14,23-24H,12,15H2,1H3,(H,29,33)(H,31,32)/t24-/m0/s1
InChIKeyUMTJSVFQWCDZCB-DEOSSOPVSA-N
MW485.49 g/mol
LogP4.34
Rot. Bonds7

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid (PubChem CID 11397585) has the molecular formula C28H23NO7 and a molecular weight of 485.49 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
PubChem CID11397585
Molecular FormulaC28H23NO7
Molecular Weight485.49 g/mol
Exact Mass485.15
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
SMILESCOc1ccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C28H23NO7/c1-34-17-10-11-18-16(13-26(30)36-25(18)14-17)12-24(27(31)32)29-28(33)35-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-11,13-14,23-24H,12,15H2,1H3,(H,29,33)(H,31,32)/t24-/m0/s1
InChIKeyUMTJSVFQWCDZCB-DEOSSOPVSA-N
XLogP4.34
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881858
(2S)-4-[[6-bromo-7-(methoxymethoxy)-2-oxochromen-4-yl]methoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 102187052
3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882353
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172894275
3-[6-(2-ethyl-4-methoxyphenyl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67243849
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid (CID 11397585) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid is COc1ccc2c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(=O)oc2c1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid?
The InChIKey is UMTJSVFQWCDZCB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23NO7/c1-34-17-10-11-18-16(13-26(30)36-25(18)14-17)12-24(27(31)32)29-28(33)35-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-11,13-14,23-24H,12,15H2,1H3,(H,29,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid has a molecular weight of 485.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid is sourced from PubChem (CID 11397585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).