(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid

C12H21N5O3 — CID 57301212

IUPAC(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid
SMILESNCCCC[C@H](N)C(=O)n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C12H21N5O3/c13-4-2-1-3-9(14)11(18)17-6-8(16-7-17)5-10(15)12(19)20/h6-7,9-10H,1-5,13-15H2,(H,19,20)/t9-,10-/m0/s1
InChIKeyCSFOHLSNGNVXMP-UWVGGRQHSA-N
MW283.33 g/mol
LogP-1.07
Rot. Bonds8

About (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid

(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid (PubChem CID 57301212) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid
PubChem CID57301212
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid
SMILESNCCCC[C@H](N)C(=O)n1cnc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C12H21N5O3/c13-4-2-1-3-9(14)11(18)17-6-8(16-7-17)5-10(15)12(19)20/h6-7,9-10H,1-5,13-15H2,(H,19,20)/t9-,10-/m0/s1
InChIKeyCSFOHLSNGNVXMP-UWVGGRQHSA-N
XLogP-1.07
TPSA150.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2S)-2-[[2-[[(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoyl]amino]acetyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 57149267
2,6-diaminohexanoic acid;zinc;hydrochloride
CID 88512669
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2R)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid
CID 92852983
(2S)-2-amino-3-(1-ethenylimidazol-4-yl)propanoic acid
CID 57166193
(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid
CID 71309270
2-amino-3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid
CID 22352289
2,6-diaminohexanoic acid;titanium
CID 174642581
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid (CID 57301212) is (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid is NCCCC[C@H](N)C(=O)n1cnc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid?
The InChIKey is CSFOHLSNGNVXMP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21N5O3/c13-4-2-1-3-9(14)11(18)17-6-8(16-7-17)5-10(15)12(19)20/h6-7,9-10H,1-5,13-15H2,(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid?
(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of -1.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 57301212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).