(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

C15H21N5O8 — CID 145454447

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (PubChem CID 145454447) has the molecular formula C15H21N5O8 and a molecular weight of 399.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• PubChem CID: 145454447
• Molecular Formula: C15H21N5O8
• Molecular Weight: 399.36 g/mol
• Exact Mass: 399.14
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• SMILES: N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C15H21N5O8/c16-8(4-12(23)24)13(25)20-10(3-7-5-17-6-18-7)14(26)19-9(15(27)28)1-2-11(21)22/h5-6,8-10H,1-4,16H2,(H,17,18)(H,19,26)(H,20,25)(H,21,22)(H,23,24)(H,27,28)/t8-,9-,10-/m0/s1
• InChIKey: CRNKLABLTICXDV-GUBZILKMSA-N
• XLogP: -2.33
• TPSA: 224.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.36
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (CID 145454447) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

The InChIKey is CRNKLABLTICXDV-GUBZILKMSA-N. The full InChI is InChI=1S/C15H21N5O8/c16-8(4-12(23)24)13(25)20-10(3-7-5-17-6-18-7)14(26)19-9(15(27)28)1-2-11(21)22/h5-6,8-10H,1-4,16H2,(H,17,18)(H,19,26)(H,20,25)(H,21,22)(H,23,24)(H,27,28)/t8-,9-,10-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 399.36 g/mol, XLogP of -2.33, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145454447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).