(2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid

C14H24N6O4 — CID 118184267

IUPAC(2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid
SMILESCC(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1)C(C)C
InChIInChI=1S/C14H24N6O4/c1-8(2)12(17-9(3)21)10-7-20(19-18-10)11(13(22)23)5-4-6-16-14(15)24/h7-8,11-12H,4-6H2,1-3H3,(H,17,21)(H,22,23)(H3,15,16,24)/t11-,12-/m0/s1
InChIKeyPVRRZENZLXVUHV-RYUDHWBXSA-N
MW340.38 g/mol
LogP0.19
Rot. Bonds9

About (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid

(2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid (PubChem CID 118184267) has the molecular formula C14H24N6O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid
PubChem CID118184267
Molecular FormulaC14H24N6O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name(2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid
SMILESCC(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1)C(C)C
InChIInChI=1S/C14H24N6O4/c1-8(2)12(17-9(3)21)10-7-20(19-18-10)11(13(22)23)5-4-6-16-14(15)24/h7-8,11-12H,4-6H2,1-3H3,(H,17,21)(H,22,23)(H3,15,16,24)/t11-,12-/m0/s1
InChIKeyPVRRZENZLXVUHV-RYUDHWBXSA-N
XLogP0.19
TPSA152.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid (CID 118184267) is (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid is CC(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1)C(C)C.
What is the InChIKey of (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid?
The InChIKey is PVRRZENZLXVUHV-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H24N6O4/c1-8(2)12(17-9(3)21)10-7-20(19-18-10)11(13(22)23)5-4-6-16-14(15)24/h7-8,11-12H,4-6H2,1-3H3,(H,17,21)(H,22,23)(H3,15,16,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid?
(2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid has a molecular weight of 340.38 g/mol, XLogP of 0.19, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 118184267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).