(3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid

C20H33N7O10 — CID 10218148

About (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 10218148) has the molecular formula C20H33N7O10 and a molecular weight of 531.52 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 10218148
• Molecular Formula: C20H33N7O10
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.23
• IUPAC Name: (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H33N7O10/c1-3-10(2)18(27-15(31)7-22-12(28)5-21)20(37)25-8-14(30)26-11(4-16(32)33)19(36)24-6-13(29)23-9-17(34)35/h10-11,18H,3-9,21H2,1-2H3,(H,22,28)(H,23,29)(H,24,36)(H,25,37)(H,26,30)(H,27,31)(H,32,33)(H,34,35)/t10-,11-,18-/m0/s1
• InChIKey: BYNJLHGBMLYCGK-FHGNATFXSA-N
• XLogP: -5.02
• TPSA: 275.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	-5.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid (CID 10218148) is (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)CN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is BYNJLHGBMLYCGK-FHGNATFXSA-N. The full InChI is InChI=1S/C20H33N7O10/c1-3-10(2)18(27-15(31)7-22-12(28)5-21)20(37)25-8-14(30)26-11(4-16(32)33)19(36)24-6-13(29)23-9-17(34)35/h10-11,18H,3-9,21H2,1-2H3,(H,22,28)(H,23,29)(H,24,36)(H,25,37)(H,26,30)(H,27,31)(H,32,33)(H,34,35)/t10-,11-,18-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 531.52 g/mol, XLogP of -5.02, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10218148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).