2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid

C8H17N3O3S — CID 10130890

IUPAC2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid
SMILESNCC(=O)NCCNC(CCS)C(=O)O
InChIInChI=1S/C8H17N3O3S/c9-5-7(12)11-3-2-10-6(1-4-15)8(13)14/h6,10,15H,1-5,9H2,(H,11,12)(H,13,14)
InChIKeyLAXAEZAAIJANQX-UHFFFAOYSA-N
MW235.31 g/mol
LogP-1.58
Rot. Bonds8

About 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid

2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid (PubChem CID 10130890) has the molecular formula C8H17N3O3S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid
PubChem CID10130890
Molecular FormulaC8H17N3O3S
Molecular Weight235.31 g/mol
Exact Mass235.10
IUPAC Name2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid
SMILESNCC(=O)NCCNC(CCS)C(=O)O
InChIInChI=1S/C8H17N3O3S/c9-5-7(12)11-3-2-10-6(1-4-15)8(13)14/h6,10,15H,1-5,9H2,(H,11,12)(H,13,14)
InChIKeyLAXAEZAAIJANQX-UHFFFAOYSA-N
XLogP-1.58
TPSA104.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 5-1.58
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

N-[2-[(2-aminoacetyl)amino]ethyl]-3-sulfanylpropanamide
CID 140976881
(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid
CID 54124456
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
(2S)-2,3-bis[(2-aminoacetyl)amino]propanoic acid
CID 166903453
(2R)-2-[[(2R)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175781525
2-[(2-aminoacetyl)amino]-4-hydroxybutanoic acid
CID 61244410
6-[(2-aminoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid
CID 139325563
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid
CID 175742522
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 71418503
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324
(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 175707139

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid (CID 10130890) is 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid is NCC(=O)NCCNC(CCS)C(=O)O.
What is the InChIKey of 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid?
The InChIKey is LAXAEZAAIJANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3S/c9-5-7(12)11-3-2-10-6(1-4-15)8(13)14/h6,10,15H,1-5,9H2,(H,11,12)(H,13,14).
What are the key properties of 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid?
2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid has a molecular weight of 235.31 g/mol, XLogP of -1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 10130890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).