(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C18H31N6O12P — CID 169409286

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 169409286) has the molecular formula C18H31N6O12P and a molecular weight of 554.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 169409286
• Molecular Formula: C18H31N6O12P
• Molecular Weight: 554.45 g/mol
• Exact Mass: 554.17
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H31N6O12P/c1-8(17(30)24-4-2-3-12(24)18(31)32)21-16(29)11(7-36-37(33,34)35)23-15(28)10(5-13(20)26)22-14(27)9(19)6-25/h8-12,25H,2-7,19H2,1H3,(H2,20,26)(H,21,29)(H,22,27)(H,23,28)(H,31,32)(H2,33,34,35)/t8-,9-,10-,11-,12-/m0/s1
• InChIKey: KINUHYPQOWHOHB-HTFCKZLJSA-N
• XLogP: -5.16
• TPSA: 301.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 169409286) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KINUHYPQOWHOHB-HTFCKZLJSA-N. The full InChI is InChI=1S/C18H31N6O12P/c1-8(17(30)24-4-2-3-12(24)18(31)32)21-16(29)11(7-36-37(33,34)35)23-15(28)10(5-13(20)26)22-14(27)9(19)6-25/h8-12,25H,2-7,19H2,1H3,(H2,20,26)(H,21,29)(H,22,27)(H,23,28)(H,31,32)(H2,33,34,35)/t8-,9-,10-,11-,12-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 554.45 g/mol, XLogP of -5.16, 14 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169409286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).