2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

C19H33N7O8S — CID 89062691

About 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 89062691) has the molecular formula C19H33N7O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
• PubChem CID: 89062691
• Molecular Formula: C19H33N7O8S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.21
• IUPAC Name: 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)NCC(=O)O
• InChI: InChI=1S/C19H33N7O8S/c1-35-7-6-12(17(32)23-9-16(30)31)26-19(34)11(3-5-14(22)28)25-18(33)10(2-4-13(21)27)24-15(29)8-20/h10-12H,2-9,20H2,1H3,(H2,21,27)(H2,22,28)(H,23,32)(H,24,29)(H,25,33)(H,26,34)(H,30,31)/t10-,11-,12-/m0/s1
• InChIKey: QXTLSNCSFCOMAG-SRVKXCTJSA-N
• XLogP: -4.12
• TPSA: 265.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid (CID 89062691) is 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?

The InChIKey is QXTLSNCSFCOMAG-SRVKXCTJSA-N. The full InChI is InChI=1S/C19H33N7O8S/c1-35-7-6-12(17(32)23-9-16(30)31)26-19(34)11(3-5-14(22)28)25-18(33)10(2-4-13(21)27)24-15(29)8-20/h10-12H,2-9,20H2,1H3,(H2,21,27)(H2,22,28)(H,23,32)(H,24,29)(H,25,33)(H,26,34)(H,30,31)/t10-,11-,12-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 519.58 g/mol, XLogP of -4.12, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 89062691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).