(2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide

C15H30N4O3 — CID 171408391

IUPAC(2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
SMILESCN[C@H](C(=O)NCCCC[C@H](N)C(=O)NCC(C)=O)C(C)C
InChIInChI=1S/C15H30N4O3/c1-10(2)13(17-4)15(22)18-8-6-5-7-12(16)14(21)19-9-11(3)20/h10,12-13,17H,5-9,16H2,1-4H3,(H,18,22)(H,19,21)/t12-,13-/m0/s1
InChIKeyFKRVTBDITNKWNN-STQMWFEESA-N
MW314.43 g/mol
LogP-0.45
Rot. Bonds11

About (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide

(2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide (PubChem CID 171408391) has the molecular formula C15H30N4O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
PubChem CID171408391
Molecular FormulaC15H30N4O3
Molecular Weight314.43 g/mol
Exact Mass314.23
IUPAC Name(2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
SMILESCN[C@H](C(=O)NCCCC[C@H](N)C(=O)NCC(C)=O)C(C)C
InChIInChI=1S/C15H30N4O3/c1-10(2)13(17-4)15(22)18-8-6-5-7-12(16)14(21)19-9-11(3)20/h10,12-13,17H,5-9,16H2,1-4H3,(H,18,22)(H,19,21)/t12-,13-/m0/s1
InChIKeyFKRVTBDITNKWNN-STQMWFEESA-N
XLogP-0.45
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
2-amino-6-(carbamoylamino)-N-methylhexanamide
CID 137464971
2-amino-N-(5-methylhexyl)pentanamide
CID 81433782
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
5-acetamido-2-amino-N-[5-(methylamino)-6-oxoheptyl]pentanamide
CID 126757813
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18305235
4-amino-5-oxo-5-(2-oxopropylamino)pentanoic acid
CID 123673519
ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide
CID 144997499
(2S)-3-methyl-2-(methylamino)-N-(3-methyl-2-oxobutyl)butanamide
CID 169195729
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide?
The IUPAC name of (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide (CID 171408391) is (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide.
What is the SMILES notation for (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide?
The canonical SMILES for (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide is CN[C@H](C(=O)NCCCC[C@H](N)C(=O)NCC(C)=O)C(C)C.
What is the InChIKey of (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide?
The InChIKey is FKRVTBDITNKWNN-STQMWFEESA-N. The full InChI is InChI=1S/C15H30N4O3/c1-10(2)13(17-4)15(22)18-8-6-5-7-12(16)14(21)19-9-11(3)20/h10,12-13,17H,5-9,16H2,1-4H3,(H,18,22)(H,19,21)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide?
(2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide has a molecular weight of 314.43 g/mol, XLogP of -0.45, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide is sourced from PubChem (CID 171408391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).