(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid

C25H23NO5 — CID 57363693

IUPAC(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESCOc1cccc(C(N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C25H23NO5/c1-30-16-8-6-7-15(13-16)23(26)22(24(27)28)25(29)31-14-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-13,21-23H,14,26H2,1H3,(H,27,28)/t22-,23?/m0/s1
InChIKeyBSLIPOZTHIQQFN-NQCNTLBGSA-N
MW417.46 g/mol
LogP3.75
Rot. Bonds7

About (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid

(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (PubChem CID 57363693) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
PubChem CID57363693
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESCOc1cccc(C(N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C25H23NO5/c1-30-16-8-6-7-15(13-16)23(26)22(24(27)28)25(29)31-14-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-13,21-23H,14,26H2,1H3,(H,27,28)/t22-,23?/m0/s1
InChIKeyBSLIPOZTHIQQFN-NQCNTLBGSA-N
XLogP3.75
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
(2R)-2-[amino-(3-fluorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57364192
(2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57367757
(2R)-2-[amino-[3-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350404
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2R)-2-[(S)-amino(naphthalen-1-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57376502
(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350303
(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350343
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
CID 53444995
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid
CID 56923907
3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid
CID 53398455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (CID 57363693) is (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is COc1cccc(C(N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The InChIKey is BSLIPOZTHIQQFN-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H23NO5/c1-30-16-8-6-7-15(13-16)23(26)22(24(27)28)25(29)31-14-21-19-11-4-2-9-17(19)18-10-3-5-12-20(18)21/h2-13,21-23H,14,26H2,1H3,(H,27,28)/t22-,23?/m0/s1.
What are the key properties of (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid has a molecular weight of 417.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 57363693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).