(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid

C27H49N3O6 — CID 67531425

IUPAC(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H24O2.C9H11NO2.C6H14N2O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10/h2-11H2,1H3,(H,13,14);1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10)/t;8-;5-/m.00/s1
InChIKeyKUFUEMROPNMFRA-GNRKDIJTSA-N
MW511.70 g/mol
LogP4.16
Rot. Bonds18

About (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid

(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid (PubChem CID 67531425) has the molecular formula C27H49N3O6 and a molecular weight of 511.70 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
PubChem CID67531425
Molecular FormulaC27H49N3O6
Molecular Weight511.70 g/mol
Exact Mass511.36
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H24O2.C9H11NO2.C6H14N2O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10/h2-11H2,1H3,(H,13,14);1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10)/t;8-;5-/m.00/s1
InChIKeyKUFUEMROPNMFRA-GNRKDIJTSA-N
XLogP4.16
TPSA189.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 68766473
(2S)-2-amino-3-phenylpropanoic acid;hexanedioic acid
CID 90108351
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
CID 66625016
sodium;(2S)-2-amino-3-phenylpropanoate;decanoic acid
CID 89052494
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2-amino-4-methylpentanoic acid);(2S)-2-aminopentanedioic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2,6-diaminohexanoic acid
CID 157074554
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
2-amino-3-phenylpropanoic acid;2,2-dimethylnonadecan-3-amine
CID 175229731
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
2-aminopentanedioic acid;dodecanoic acid
CID 175003829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid (CID 67531425) is (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid is CCCCCCCCCCCC(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid?
The InChIKey is KUFUEMROPNMFRA-GNRKDIJTSA-N. The full InChI is InChI=1S/C12H24O2.C9H11NO2.C6H14N2O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10/h2-11H2,1H3,(H,13,14);1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10)/t;8-;5-/m.00/s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid?
(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid has a molecular weight of 511.70 g/mol, XLogP of 4.16, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid;dodecanoic acid is sourced from PubChem (CID 67531425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).