(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid

C16H29N5O7 — CID 175784350

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid (PubChem CID 175784350) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 175784350
• Molecular Formula: C16H29N5O7
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.21
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N5O7/c1-8(2)12(17)14(25)20-9(4-3-7-19-16(18)28)13(24)21-10(15(26)27)5-6-11(22)23/h8-10,12H,3-7,17H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)(H3,18,19,28)/t9-,10-,12-/m0/s1
• InChIKey: HNXICTKPMINYAG-NHCYSSNCSA-N
• XLogP: -1.66
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid (CID 175784350) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid is CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid?

The InChIKey is HNXICTKPMINYAG-NHCYSSNCSA-N. The full InChI is InChI=1S/C16H29N5O7/c1-8(2)12(17)14(25)20-9(4-3-7-19-16(18)28)13(24)21-10(15(26)27)5-6-11(22)23/h8-10,12H,3-7,17H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)(H3,18,19,28)/t9-,10-,12-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 403.44 g/mol, XLogP of -1.66, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 175784350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).