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

C28H23NO4 — CID 57367757

IUPAC(2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESNC(c1ccc2ccccc2c1)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23NO4/c29-26(19-14-13-17-7-1-2-8-18(17)15-19)25(27(30)31)28(32)33-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-15,24-26H,16,29H2,(H,30,31)/t25-,26?/m0/s1
InChIKeySONLONVCKMXIMZ-PMCHYTPCSA-N
MW437.50 g/mol
LogP4.90
Rot. Bonds6

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

(2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (PubChem CID 57367757) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
PubChem CID57367757
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name(2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESNC(c1ccc2ccccc2c1)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H23NO4/c29-26(19-14-13-17-7-1-2-8-18(17)15-19)25(27(30)31)28(32)33-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-15,24-26H,16,29H2,(H,30,31)/t25-,26?/m0/s1
InChIKeySONLONVCKMXIMZ-PMCHYTPCSA-N
XLogP4.90
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57363693
(2R)-2-[amino-(3-fluorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57364192
3-amino-5-(9H-fluoren-9-ylmethoxy)-4-naphthalen-2-yl-5-oxopentanoic acid
CID 74324932
2-[amino-[4-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 53445043
(2R)-2-[amino-[3-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350404
(2R)-2-[(S)-amino(naphthalen-1-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57376502
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-2-ylpropanoic acid
CID 94011410
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(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-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-naphthalen-2-ylpropanoic acid
CID 53398472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (CID 57367757) is (2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is NC(c1ccc2ccccc2c1)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The InChIKey is SONLONVCKMXIMZ-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H23NO4/c29-26(19-14-13-17-7-1-2-8-18(17)15-19)25(27(30)31)28(32)33-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-15,24-26H,16,29H2,(H,30,31)/t25-,26?/m0/s1.
What are the key properties of (2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
(2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid has a molecular weight of 437.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 57367757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).