(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

C16H29N5O6 — CID 145455038

About (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (PubChem CID 145455038) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 145455038
• Molecular Formula: C16H29N5O6
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.21
• IUPAC Name: (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C16H29N5O6/c1-3-8(2)13(16(26)27)21-15(25)10(5-7-12(19)23)20-14(24)9(17)4-6-11(18)22/h8-10,13H,3-7,17H2,1-2H3,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)/t8-,9-,10-,13-/m0/s1
• InChIKey: AJDMYLOISOCHHC-YVNDNENWSA-N
• XLogP: -2.06
• TPSA: 207.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (CID 145455038) is (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is AJDMYLOISOCHHC-YVNDNENWSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-3-8(2)13(16(26)27)21-15(25)10(5-7-12(19)23)20-14(24)9(17)4-6-11(18)22/h8-10,13H,3-7,17H2,1-2H3,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)/t8-,9-,10-,13-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 387.44 g/mol, XLogP of -2.06, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 145455038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).