(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid

C19H39N5O4 — CID 58195957

IUPAC(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C19H39N5O4/c20-12-6-4-8-14(21)17(25)11-3-1-2-9-15(22)18(26)24-13-7-5-10-16(23)19(27)28/h14-16H,1-13,20-23H2,(H,24,26)(H,27,28)/t14-,15-,16-/m0/s1
InChIKeyWYTYEJWHCJVEHB-JYJNAYRXSA-N
MW401.55 g/mol
LogP-0.01
Rot. Bonds18

About (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid

(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid (PubChem CID 58195957) has the molecular formula C19H39N5O4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
PubChem CID58195957
Molecular FormulaC19H39N5O4
Molecular Weight401.55 g/mol
Exact Mass401.30
IUPAC Name(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C19H39N5O4/c20-12-6-4-8-14(21)17(25)11-3-1-2-9-15(22)18(26)24-13-7-5-10-16(23)19(27)28/h14-16H,1-13,20-23H2,(H,24,26)(H,27,28)/t14-,15-,16-/m0/s1
InChIKeyWYTYEJWHCJVEHB-JYJNAYRXSA-N
XLogP-0.01
TPSA187.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2-amino-6-[(2,5-diamino-5-oxopentanoyl)amino]hexanoic acid
CID 174585198
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]-2-methylpropanamide
CID 58260355
(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
CID 146471914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid (CID 58195957) is (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid is NCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid?
The InChIKey is WYTYEJWHCJVEHB-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H39N5O4/c20-12-6-4-8-14(21)17(25)11-3-1-2-9-15(22)18(26)24-13-7-5-10-16(23)19(27)28/h14-16H,1-13,20-23H2,(H,24,26)(H,27,28)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid?
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid has a molecular weight of 401.55 g/mol, XLogP of -0.01, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid is sourced from PubChem (CID 58195957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).