(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene

C20H29NO5 — CID 173200014

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=CC=C.C=Cc1ccccc1.N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H8.C5H8O2.C4H6.C3H7NO3/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-3-4-2;4-2(1-5)3(6)7/h2-7H,1H2;1H2,2-3H3;3-4H,1-2H2;2,5H,1,4H2,(H,6,7)/t;;;2-/m...0/s1
InChIKeyLYDQHZRFKMXFCE-GUTWBSNOSA-N
MW363.45 g/mol
LogP2.81
Rot. Bonds5

About (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene

(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene (PubChem CID 173200014) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
PubChem CID173200014
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=CC=C.C=Cc1ccccc1.N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H8.C5H8O2.C4H6.C3H7NO3/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-3-4-2;4-2(1-5)3(6)7/h2-7H,1H2;1H2,2-3H3;3-4H,1-2H2;2,5H,1,4H2,(H,6,7)/t;;;2-/m...0/s1
InChIKeyLYDQHZRFKMXFCE-GUTWBSNOSA-N
XLogP2.81
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene 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

benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
(E)-2-methylbut-2-enamide;methyl 2-methylprop-2-enoate;styrene
CID 23364974
1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene
CID 158716634
methyl 2-methylprop-2-enoate;pyrrole-2,5-dione;styrene
CID 175334987
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
CID 6454412
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
CID 118105806
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene (CID 173200014) is (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OC.C=CC=C.C=Cc1ccccc1.N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene?
The InChIKey is LYDQHZRFKMXFCE-GUTWBSNOSA-N. The full InChI is InChI=1S/C8H8.C5H8O2.C4H6.C3H7NO3/c1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3;1-3-4-2;4-2(1-5)3(6)7/h2-7H,1H2;1H2,2-3H3;3-4H,1-2H2;2,5H,1,4H2,(H,6,7)/t;;;2-/m...0/s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene?
(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene has a molecular weight of 363.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 173200014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).