(4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid

C14H27N5O6 — CID 166852807

About (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid

(4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid (PubChem CID 166852807) has the molecular formula C14H27N5O6 and a molecular weight of 361.40 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
• PubChem CID: 166852807
• Molecular Formula: C14H27N5O6
• Molecular Weight: 361.40 g/mol
• Exact Mass: 361.20
• IUPAC Name: (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid
• SMILES: CCN[C@@H](CN)C(=O)NCC(NC(=O)[C@H](CCC(=O)O)NC)C(=O)O
• InChI: InChI=1S/C14H27N5O6/c1-3-17-9(6-15)12(22)18-7-10(14(24)25)19-13(23)8(16-2)4-5-11(20)21/h8-10,16-17H,3-7,15H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t8-,9-,10?/m0/s1
• InChIKey: JDFRVOCFCFRZSR-XMCUXHSSSA-N
• XLogP: -2.94
• TPSA: 182.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.40
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid (CID 166852807) is (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid is CCN[C@@H](CN)C(=O)NCC(NC(=O)[C@H](CCC(=O)O)NC)C(=O)O.

What is the InChIKey of (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid?

The InChIKey is JDFRVOCFCFRZSR-XMCUXHSSSA-N. The full InChI is InChI=1S/C14H27N5O6/c1-3-17-9(6-15)12(22)18-7-10(14(24)25)19-13(23)8(16-2)4-5-11(20)21/h8-10,16-17H,3-7,15H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)(H,24,25)/t8-,9-,10?/m0/s1.

What are the key properties of (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid?

(4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 361.40 g/mol, XLogP of -2.94, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[2-[[(2S)-3-amino-2-(ethylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 166852807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).