(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid

C16H31N5O7 — CID 131954423

About (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid (PubChem CID 131954423) has the molecular formula C16H31N5O7 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid
• PubChem CID: 131954423
• Molecular Formula: C16H31N5O7
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.22
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)O
• InChI: InChI=1S/C16H31N5O7/c1-8(2)5-11(20-13(24)9(18)6-22)14(25)21-12(7-23)15(26)19-10(3-4-17)16(27)28/h8-12,22-23H,3-7,17-18H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,27,28)/t9-,10+,11-,12+/m1/s1
• InChIKey: NTDJUVGAHMDQAY-KXNHARMFSA-N
• XLogP: -3.77
• TPSA: 217.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid (CID 131954423) is (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid is CC(C)C[C@@H](NC(=O)[C@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid?

The InChIKey is NTDJUVGAHMDQAY-KXNHARMFSA-N. The full InChI is InChI=1S/C16H31N5O7/c1-8(2)5-11(20-13(24)9(18)6-22)14(25)21-12(7-23)15(26)19-10(3-4-17)16(27)28/h8-12,22-23H,3-7,17-18H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,27,28)/t9-,10+,11-,12+/m1/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid?

(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid has a molecular weight of 405.45 g/mol, XLogP of -3.77, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoic acid is sourced from PubChem (CID 131954423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).