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

C24H20BrNO4 — CID 57350303

IUPAC(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESNC(c1ccccc1Br)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20BrNO4/c25-20-12-6-5-11-18(20)22(26)21(23(27)28)24(29)30-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21-22H,13,26H2,(H,27,28)/t21-,22?/m0/s1
InChIKeyDJZIMCSTMUWXSM-HMTLIYDFSA-N
MW466.33 g/mol
LogP4.51
Rot. Bonds6

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

(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (PubChem CID 57350303) has the molecular formula C24H20BrNO4 and a molecular weight of 466.33 g/mol. Its IUPAC name is (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
PubChem CID57350303
Molecular FormulaC24H20BrNO4
Molecular Weight466.33 g/mol
Exact Mass465.06
IUPAC Name(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
SMILESNC(c1ccccc1Br)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20BrNO4/c25-20-12-6-5-11-18(20)22(26)21(23(27)28)24(29)30-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21-22H,13,26H2,(H,27,28)/t21-,22?/m0/s1
InChIKeyDJZIMCSTMUWXSM-HMTLIYDFSA-N
XLogP4.51
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic 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

(2R)-2-[(S)-amino(naphthalen-1-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57376502
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350343
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2S)-2-[amino(naphthalen-2-yl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57367757
(2R)-2-[amino-(3-fluorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57364192
2-[amino-[4-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 53445043
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
CID 53444995
(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57363693
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
(2R)-2-[amino-[3-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350404
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
CID 56923916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid (CID 57350303) is (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is NC(c1ccccc1Br)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
The InChIKey is DJZIMCSTMUWXSM-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H20BrNO4/c25-20-12-6-5-11-18(20)22(26)21(23(27)28)24(29)30-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21-22H,13,26H2,(H,27,28)/t21-,22?/m0/s1.
What are the key properties of (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid?
(2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid has a molecular weight of 466.33 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino-(2-bromophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid is sourced from PubChem (CID 57350303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).