(2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid

C18H24N8O3 — CID 52948257

IUPAC(2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)N1CCN(Cc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIInChI=1S/C18H24N8O3/c19-18(20)25-8-6-24(7-9-25)10-14-11-26(23-22-14)12-15(27)21-16(17(28)29)13-4-2-1-3-5-13/h1-5,11,16H,6-10,12H2,(H3,19,20)(H,21,27)(H,28,29)/t16-/m0/s1
InChIKeyMVZWLFHVMJCBJC-INIZCTEOSA-N
MW400.44 g/mol
LogP-0.77
Rot. Bonds7

About (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (PubChem CID 52948257) has the molecular formula C18H24N8O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
PubChem CID52948257
Molecular FormulaC18H24N8O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name(2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)N1CCN(Cc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIInChI=1S/C18H24N8O3/c19-18(20)25-8-6-24(7-9-25)10-14-11-26(23-22-14)12-15(27)21-16(17(28)29)13-4-2-1-3-5-13/h1-5,11,16H,6-10,12H2,(H3,19,20)(H,21,27)(H,28,29)/t16-/m0/s1
InChIKeyMVZWLFHVMJCBJC-INIZCTEOSA-N
XLogP-0.77
TPSA153.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid (CID 52948257) is (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is [H]/N=C(\N)N1CCN(Cc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1.
What is the InChIKey of (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is MVZWLFHVMJCBJC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N8O3/c19-18(20)25-8-6-24(7-9-25)10-14-11-26(23-22-14)12-15(27)21-16(17(28)29)13-4-2-1-3-5-13/h1-5,11,16H,6-10,12H2,(H3,19,20)(H,21,27)(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 400.44 g/mol, XLogP of -0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[(4-carbamimidoylpiperazin-1-yl)methyl]triazol-1-yl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 52948257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).