(2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid

C12H24N4O3 — CID 158304088

IUPAC(2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
SMILESCCCC(=O)N[C@@H](CCCN/C(=N/C)NC)C(=O)O
InChIInChI=1S/C12H24N4O3/c1-4-6-10(17)16-9(11(18)19)7-5-8-15-12(13-2)14-3/h9H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H2,13,14,15)/t9-/m0/s1
InChIKeyJBNBVENXCCQONB-VIFPVBQESA-N
MW272.35 g/mol
LogP-0.07
Rot. Bonds8

About (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid

(2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid (PubChem CID 158304088) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
PubChem CID158304088
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name(2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
SMILESCCCC(=O)N[C@@H](CCCN/C(=N/C)NC)C(=O)O
InChIInChI=1S/C12H24N4O3/c1-4-6-10(17)16-9(11(18)19)7-5-8-15-12(13-2)14-3/h9H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H2,13,14,15)/t9-/m0/s1
InChIKeyJBNBVENXCCQONB-VIFPVBQESA-N
XLogP-0.07
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2-bromoacetyl)amino]propanoylamino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
CID 155175640
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
(Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
CID 178056659
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S)-5-[[1-carboxy-4-(methylamino)-4-oxobutyl]amino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 90455527
5-[(N,N'-dimethylcarbamimidoyl)amino]-N-methylpentanamide
CID 170258094
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 46737316
(2R)-7-amino-2-(butanoylamino)oct-7-enoic acid
CID 59958595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid (CID 158304088) is (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid is CCCC(=O)N[C@@H](CCCN/C(=N/C)NC)C(=O)O.
What is the InChIKey of (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid?
The InChIKey is JBNBVENXCCQONB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N4O3/c1-4-6-10(17)16-9(11(18)19)7-5-8-15-12(13-2)14-3/h9H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H2,13,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid?
(2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid has a molecular weight of 272.35 g/mol, XLogP of -0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid is sourced from PubChem (CID 158304088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).