(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C18H29N7O11 — CID 24846064

About (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 24846064) has the molecular formula C18H29N7O11 and a molecular weight of 519.47 g/mol. Its IUPAC name is (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 24846064
• Molecular Formula: C18H29N7O11
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.19
• IUPAC Name: (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H29N7O11/c1-8(16(34)25-10(7-26)17(35)22-4-12(28)21-6-15(32)33)23-18(36)9(2-14(30)31)24-13(29)5-20-11(27)3-19/h8-10,26H,2-7,19H2,1H3,(H,20,27)(H,21,28)(H,22,35)(H,23,36)(H,24,29)(H,25,34)(H,30,31)(H,32,33)/t8-,9-,10-/m0/s1
• InChIKey: ANHILQHWTRVXBF-GUBZILKMSA-N
• XLogP: -6.68
• TPSA: 295.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	-6.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 24846064) is (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ANHILQHWTRVXBF-GUBZILKMSA-N. The full InChI is InChI=1S/C18H29N7O11/c1-8(16(34)25-10(7-26)17(35)22-4-12(28)21-6-15(32)33)23-18(36)9(2-14(30)31)24-13(29)5-20-11(27)3-19/h8-10,26H,2-7,19H2,1H3,(H,20,27)(H,21,28)(H,22,35)(H,23,36)(H,24,29)(H,25,34)(H,30,31)(H,32,33)/t8-,9-,10-/m0/s1.

What are the key properties of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 519.47 g/mol, XLogP of -6.68, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 24846064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).