tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate

C17H31N5O5 — CID 89010686

IUPACtert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate
SMILES[H]/N=C(\N)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C17H31N5O5/c1-10(2)12(20-15(24)26-6)14(23)22-8-7-21(9-11(22)13(18)19)16(25)27-17(3,4)5/h10-12H,7-9H2,1-6H3,(H3,18,19)(H,20,24)/t11-,12-/m0/s1
InChIKeyOWPOIPQJHYATKQ-RYUDHWBXSA-N
MW385.47 g/mol
LogP0.75
Rot. Bonds4

About tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate

tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate (PubChem CID 89010686) has the molecular formula C17H31N5O5 and a molecular weight of 385.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate
PubChem CID89010686
Molecular FormulaC17H31N5O5
Molecular Weight385.47 g/mol
Exact Mass385.23
IUPAC Nametert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate
SMILES[H]/N=C(\N)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C17H31N5O5/c1-10(2)12(20-15(24)26-6)14(23)22-8-7-21(9-11(22)13(18)19)16(25)27-17(3,4)5/h10-12H,7-9H2,1-6H3,(H3,18,19)(H,20,24)/t11-,12-/m0/s1
InChIKeyOWPOIPQJHYATKQ-RYUDHWBXSA-N
XLogP0.75
TPSA138.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate (CID 89010686) is tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate is [H]/N=C(\N)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate?
The InChIKey is OWPOIPQJHYATKQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H31N5O5/c1-10(2)12(20-15(24)26-6)14(23)22-8-7-21(9-11(22)13(18)19)16(25)27-17(3,4)5/h10-12H,7-9H2,1-6H3,(H3,18,19)(H,20,24)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-carbamimidoyl-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 89010686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).