ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate

C17H25N5O3 — CID 175999848

IUPACethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
SMILES[H]/N=C(\N)c1cccc(C[C@H](N)C(=O)N2CCN(C(=O)OCC)CC2)c1
InChIInChI=1S/C17H25N5O3/c1-2-25-17(24)22-8-6-21(7-9-22)16(23)14(18)11-12-4-3-5-13(10-12)15(19)20/h3-5,10,14H,2,6-9,11,18H2,1H3,(H3,19,20)/t14-/m0/s1
InChIKeyYXXJMRUUFFDQKR-AWEZNQCLSA-N
MW347.42 g/mol
LogP0.14
Rot. Bonds5

About ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 175999848) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID175999848
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Nameethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
SMILES[H]/N=C(\N)c1cccc(C[C@H](N)C(=O)N2CCN(C(=O)OCC)CC2)c1
InChIInChI=1S/C17H25N5O3/c1-2-25-17(24)22-8-6-21(7-9-22)16(23)14(18)11-12-4-3-5-13(10-12)15(19)20/h3-5,10,14H,2,6-9,11,18H2,1H3,(H3,19,20)/t14-/m0/s1
InChIKeyYXXJMRUUFFDQKR-AWEZNQCLSA-N
XLogP0.14
TPSA125.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
CID 161268362
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
CID 168922748
4-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carbonyl]piperazine-1-carboximidamide
CID 11607226
4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 44573274
3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
CID 100942192
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
ethyl 4-[(2R)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 165360243
ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 84578541
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate (CID 175999848) is ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate is [H]/N=C(\N)c1cccc(C[C@H](N)C(=O)N2CCN(C(=O)OCC)CC2)c1.
What is the InChIKey of ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is YXXJMRUUFFDQKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-2-25-17(24)22-8-6-21(7-9-22)16(23)14(18)11-12-4-3-5-13(10-12)15(19)20/h3-5,10,14H,2,6-9,11,18H2,1H3,(H3,19,20)/t14-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 175999848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).