2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid

C10H18N4O5S — CID 18484839

IUPAC2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCC(NC(=O)CN)C(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H18N4O5S/c1-5(13-7(15)2-11)9(18)14-6(4-20)10(19)12-3-8(16)17/h5-6,20H,2-4,11H2,1H3,(H,12,19)(H,13,15)(H,14,18)(H,16,17)
InChIKeyUXLOCBKBSTVSSE-UHFFFAOYSA-N
MW306.34 g/mol
LogP-2.93
Rot. Bonds8

About 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 18484839) has the molecular formula C10H18N4O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID18484839
Molecular FormulaC10H18N4O5S
Molecular Weight306.34 g/mol
Exact Mass306.10
IUPAC Name2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid
SMILESCC(NC(=O)CN)C(=O)NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C10H18N4O5S/c1-5(13-7(15)2-11)9(18)14-6(4-20)10(19)12-3-8(16)17/h5-6,20H,2-4,11H2,1H3,(H,12,19)(H,13,15)(H,14,18)(H,16,17)
InChIKeyUXLOCBKBSTVSSE-UHFFFAOYSA-N
XLogP-2.93
TPSA150.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.34
LogP ≤ 5-2.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18220896
2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18484799
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18484796
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134824593
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18485109
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18484931
2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetic acid
CID 18490644
(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid
CID 59990912
(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175756908
2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18491040
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
CID 175735933

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid (CID 18484839) is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid is CC(NC(=O)CN)C(=O)NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is UXLOCBKBSTVSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O5S/c1-5(13-7(15)2-11)9(18)14-6(4-20)10(19)12-3-8(16)17/h5-6,20H,2-4,11H2,1H3,(H,12,19)(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 306.34 g/mol, XLogP of -2.93, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18484839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).