(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid

C16H33N5O4 — CID 175821686

IUPAC(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid
SMILESCC(C)(NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C16H33N5O4/c1-16(2,21-13(22)11(19)7-3-5-9-17)15(25)20-12(14(23)24)8-4-6-10-18/h11-12H,3-10,17-19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyLLQUFGYGBVNUEM-RYUDHWBXSA-N
MW359.47 g/mol
LogP-0.96
Rot. Bonds13

About (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid (PubChem CID 175821686) has the molecular formula C16H33N5O4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid
PubChem CID175821686
Molecular FormulaC16H33N5O4
Molecular Weight359.47 g/mol
Exact Mass359.25
IUPAC Name(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid
SMILESCC(C)(NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C16H33N5O4/c1-16(2,21-13(22)11(19)7-3-5-9-17)15(25)20-12(14(23)24)8-4-6-10-18/h11-12H,3-10,17-19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyLLQUFGYGBVNUEM-RYUDHWBXSA-N
XLogP-0.96
TPSA173.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[(2-amino-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid
CID 10011756
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175780248
6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
CID 174851283
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
CID 18411377
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18308557
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
lithium;(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;hydride
CID 174851964
(2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid
CID 24983240
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid (CID 175821686) is (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid is CC(C)(NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid?
The InChIKey is LLQUFGYGBVNUEM-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H33N5O4/c1-16(2,21-13(22)11(19)7-3-5-9-17)15(25)20-12(14(23)24)8-4-6-10-18/h11-12H,3-10,17-19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid has a molecular weight of 359.47 g/mol, XLogP of -0.96, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 175821686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).