(2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid

C15H30N4O4S — CID 89162317

IUPAC(2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCN(C)CCCCCC(=O)NCCS)C(=O)O
InChIInChI=1S/C15H30N4O4S/c1-12(14(21)22)18-15(23)17-7-10-19(2)9-5-3-4-6-13(20)16-8-11-24/h12,24H,3-11H2,1-2H3,(H,16,20)(H,21,22)(H2,17,18,23)/t12-/m0/s1
InChIKeyMUJYFHJKNCYQBF-LBPRGKRZSA-N
MW362.50 g/mol
LogP0.30
Rot. Bonds13

About (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid

(2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid (PubChem CID 89162317) has the molecular formula C15H30N4O4S and a molecular weight of 362.50 g/mol. Its IUPAC name is (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid
PubChem CID89162317
Molecular FormulaC15H30N4O4S
Molecular Weight362.50 g/mol
Exact Mass362.20
IUPAC Name(2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCN(C)CCCCCC(=O)NCCS)C(=O)O
InChIInChI=1S/C15H30N4O4S/c1-12(14(21)22)18-15(23)17-7-10-19(2)9-5-3-4-6-13(20)16-8-11-24/h12,24H,3-11H2,1-2H3,(H,16,20)(H,21,22)(H2,17,18,23)/t12-/m0/s1
InChIKeyMUJYFHJKNCYQBF-LBPRGKRZSA-N
XLogP0.30
TPSA110.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
CID 78979186
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CID 11966085
(2S)-2-[2-(diethylamino)ethylcarbamoylamino]propanoic acid
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(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
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CID 100962387
10-[2-(dimethylamino)ethylamino]-10-oxodecanoic acid
CID 51038800
(2S)-2-(2-aminoethylcarbamoylamino)propanoic acid
CID 61403135
N-(2-sulfanylethyl)octanamide
CID 521749
1-[2-[butyl(methyl)amino]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 111121311
N-[3-[2-hydroxyethyl(methyl)amino]propyl]pentadecanamide
CID 102462917
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid (CID 89162317) is (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid is C[C@H](NC(=O)NCCN(C)CCCCCC(=O)NCCS)C(=O)O.
What is the InChIKey of (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid?
The InChIKey is MUJYFHJKNCYQBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H30N4O4S/c1-12(14(21)22)18-15(23)17-7-10-19(2)9-5-3-4-6-13(20)16-8-11-24/h12,24H,3-11H2,1-2H3,(H,16,20)(H,21,22)(H2,17,18,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid?
(2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid has a molecular weight of 362.50 g/mol, XLogP of 0.30, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[methyl-[6-oxo-6-(2-sulfanylethylamino)hexyl]amino]ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 89162317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).