(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate

C18H29NO3 — CID 67997489

IUPAC(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate
SMILESCCCCCCCCCc1ccccc1OC(=O)[C@@H](N)CO
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-17(15)22-18(21)16(19)14-20/h9-10,12-13,16,20H,2-8,11,14,19H2,1H3/t16-/m0/s1
InChIKeyMTRDJQMMURPCHD-INIZCTEOSA-N
MW307.43 g/mol
LogP3.20
Rot. Bonds11

About (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate

(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate (PubChem CID 67997489) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate
PubChem CID67997489
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate
SMILESCCCCCCCCCc1ccccc1OC(=O)[C@@H](N)CO
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-17(15)22-18(21)16(19)14-20/h9-10,12-13,16,20H,2-8,11,14,19H2,1H3/t16-/m0/s1
InChIKeyMTRDJQMMURPCHD-INIZCTEOSA-N
XLogP3.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate 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-hexylphenyl) propanoate
CID 173224312
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-pentylphenyl) hydrogen carbonate
CID 66866102
octyl (2-pentylphenyl) carbonate
CID 67181173
butyl (2-decylphenyl) carbonate
CID 67182932
(2-butylphenyl) heptanoate
CID 174752074
1,4-bis(2-nonylphenoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122610950
(2-dodecylphenyl) 2-phosphanyloxyacetate
CID 19783925
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(2-butylphenyl) hexyl carbonate
CID 67178148
(2-hexadecylphenyl) prop-2-enoate
CID 141143244

Frequently Asked Questions

What is the IUPAC name of (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate (CID 67997489) is (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate is CCCCCCCCCc1ccccc1OC(=O)[C@@H](N)CO.
What is the InChIKey of (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is MTRDJQMMURPCHD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-17(15)22-18(21)16(19)14-20/h9-10,12-13,16,20H,2-8,11,14,19H2,1H3/t16-/m0/s1.
What are the key properties of (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate?
(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 307.43 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 67997489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).