2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

C12H22N4O5S — CID 171118114

IUPAC2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N4O5S/c1-7(15-9(17)5-13)11(20)16-8(3-4-22-2)12(21)14-6-10(18)19/h7-8H,3-6,13H2,1-2H3,(H,14,21)(H,15,17)(H,16,20)(H,18,19)/t7-,8-/m0/s1
InChIKeyOGIDSGAJUHBXDJ-YUMQZZPRSA-N
MW334.40 g/mol
LogP-2.11
Rot. Bonds10

About 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 171118114) has the molecular formula C12H22N4O5S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID171118114
Molecular FormulaC12H22N4O5S
Molecular Weight334.40 g/mol
Exact Mass334.13
IUPAC Name2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C12H22N4O5S/c1-7(15-9(17)5-13)11(20)16-8(3-4-22-2)12(21)14-6-10(18)19/h7-8H,3-6,13H2,1-2H3,(H,14,21)(H,15,17)(H,16,20)(H,18,19)/t7-,8-/m0/s1
InChIKeyOGIDSGAJUHBXDJ-YUMQZZPRSA-N
XLogP-2.11
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (CID 171118114) is 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is CSCC[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is OGIDSGAJUHBXDJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N4O5S/c1-7(15-9(17)5-13)11(20)16-8(3-4-22-2)12(21)14-6-10(18)19/h7-8H,3-6,13H2,1-2H3,(H,14,21)(H,15,17)(H,16,20)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 334.40 g/mol, XLogP of -2.11, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 171118114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).