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

C12H23N3O4S2 — CID 13037668

IUPAC(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CN)C(=O)O
InChIInChI=1S/C12H23N3O4S2/c1-20-5-3-8(14-10(16)7-13)11(17)15-9(12(18)19)4-6-21-2/h8-9H,3-7,13H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyRUDRIZRGOLQSMX-IUCAKERBSA-N
MW337.47 g/mol
LogP-0.49
Rot. Bonds11

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

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 13037668) has the molecular formula C12H23N3O4S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID13037668
Molecular FormulaC12H23N3O4S2
Molecular Weight337.47 g/mol
Exact Mass337.11
IUPAC Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CN)C(=O)O
InChIInChI=1S/C12H23N3O4S2/c1-20-5-3-8(14-10(16)7-13)11(17)15-9(12(18)19)4-6-21-2/h8-9H,3-7,13H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyRUDRIZRGOLQSMX-IUCAKERBSA-N
XLogP-0.49
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 13037668) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RUDRIZRGOLQSMX-IUCAKERBSA-N. The full InChI is InChI=1S/C12H23N3O4S2/c1-20-5-3-8(14-10(16)7-13)11(17)15-9(12(18)19)4-6-21-2/h8-9H,3-7,13H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 337.47 g/mol, XLogP of -0.49, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 13037668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).