(2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid

C21H30N2O3 — CID 91231259

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid
SMILESC=CC(=C)C=CC=C(C)C=CC=C(C)CN(C(=O)[C@H](C)N)[C@@H](C)C(=O)O
InChIInChI=1S/C21H30N2O3/c1-7-15(2)10-8-11-16(3)12-9-13-17(4)14-23(19(6)21(25)26)20(24)18(5)22/h7-13,18-19H,1-2,14,22H2,3-6H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyQYWZANWGYWOCRO-OALUTQOASA-N
MW358.48 g/mol
LogP3.38
Rot. Bonds10

About (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid

(2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid (PubChem CID 91231259) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid
PubChem CID91231259
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid
SMILESC=CC(=C)C=CC=C(C)C=CC=C(C)CN(C(=O)[C@H](C)N)[C@@H](C)C(=O)O
InChIInChI=1S/C21H30N2O3/c1-7-15(2)10-8-11-16(3)12-9-13-17(4)14-23(19(6)21(25)26)20(24)18(5)22/h7-13,18-19H,1-2,14,22H2,3-6H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyQYWZANWGYWOCRO-OALUTQOASA-N
XLogP3.38
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid (CID 91231259) is (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid is C=CC(=C)C=CC=C(C)C=CC=C(C)CN(C(=O)[C@H](C)N)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid?
The InChIKey is QYWZANWGYWOCRO-OALUTQOASA-N. The full InChI is InChI=1S/C21H30N2O3/c1-7-15(2)10-8-11-16(3)12-9-13-17(4)14-23(19(6)21(25)26)20(24)18(5)22/h7-13,18-19H,1-2,14,22H2,3-6H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid has a molecular weight of 358.48 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]-(2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenyl)amino]propanoic acid is sourced from PubChem (CID 91231259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).