(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide

C11H22N4O3 — CID 88560035

IUPAC(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NCN)C(=O)N[C@H](C=O)CC(N)=O
InChIInChI=1S/C11H22N4O3/c1-7(2)3-9(14-6-12)11(18)15-8(5-16)4-10(13)17/h5,7-9,14H,3-4,6,12H2,1-2H3,(H2,13,17)(H,15,18)/t8-,9-/m0/s1
InChIKeyIPPDZZVVWAWIOS-IUCAKERBSA-N
MW258.32 g/mol
LogP-1.53
Rot. Bonds9

About (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide

(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide (PubChem CID 88560035) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide
PubChem CID88560035
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Name(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide
SMILESCC(C)C[C@H](NCN)C(=O)N[C@H](C=O)CC(N)=O
InChIInChI=1S/C11H22N4O3/c1-7(2)3-9(14-6-12)11(18)15-8(5-16)4-10(13)17/h5,7-9,14H,3-4,6,12H2,1-2H3,(H2,13,17)(H,15,18)/t8-,9-/m0/s1
InChIKeyIPPDZZVVWAWIOS-IUCAKERBSA-N
XLogP-1.53
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-3-hydroxy-2-(methylamino)butanamide
CID 118940542
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 86277914
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18488877
2-amino-N-(4-methyl-1-oxopentan-2-yl)propanamide
CID 22169553
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 145454172
2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18233425
(2S)-6-acetamido-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide
CID 164513488
(2R)-2-amino-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 175421037
2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid
CID 22569061
(2R)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 92510313
(2S)-4-methyl-2-(methylamino)-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxoheptan-2-yl]amino]pentan-2-yl]pentanamide
CID 156566910
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide
CID 173062124

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide (CID 88560035) is (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide is CC(C)C[C@H](NCN)C(=O)N[C@H](C=O)CC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide?
The InChIKey is IPPDZZVVWAWIOS-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-7(2)3-9(14-6-12)11(18)15-8(5-16)4-10(13)17/h5,7-9,14H,3-4,6,12H2,1-2H3,(H2,13,17)(H,15,18)/t8-,9-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide?
(2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide has a molecular weight of 258.32 g/mol, XLogP of -1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-amino-1,4-dioxobutan-2-yl]-2-(aminomethylamino)-4-methylpentanamide is sourced from PubChem (CID 88560035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).