(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid

C11H19N3O5 — CID 28508379

IUPAC(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
SMILESCCOC(=O)N1CCN(C(=O)N[C@@H](C)C(=O)O)CC1
InChIInChI=1S/C11H19N3O5/c1-3-19-11(18)14-6-4-13(5-7-14)10(17)12-8(2)9(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyCYMGBOHARJMTAY-QMMMGPOBSA-N
MW273.29 g/mol
LogP-0.06
Rot. Bonds3

About (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid

(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid (PubChem CID 28508379) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
PubChem CID28508379
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
SMILESCCOC(=O)N1CCN(C(=O)N[C@@H](C)C(=O)O)CC1
InChIInChI=1S/C11H19N3O5/c1-3-19-11(18)14-6-4-13(5-7-14)10(17)12-8(2)9(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyCYMGBOHARJMTAY-QMMMGPOBSA-N
XLogP-0.06
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 107877457
2-[(4-propylpiperazine-1-carbonyl)amino]propanoic acid
CID 61188565
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 107877477
(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 55117131
(2S)-2-(piperidine-1-carbonylamino)propanoic acid
CID 945005
2-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 61202561
ethyl 4-(benzhydrylcarbamoyl)piperazine-1-carboxylate
CID 108867581
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
ethyl 4-[2-(methylamino)propanoyl]piperazine-1-carboxylate
CID 60718933
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110671
(2R)-2-(piperazine-1-carbonylamino)propanoic acid
CID 78972178
ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 96564180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid (CID 28508379) is (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid is CCOC(=O)N1CCN(C(=O)N[C@@H](C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid?
The InChIKey is CYMGBOHARJMTAY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-3-19-11(18)14-6-4-13(5-7-14)10(17)12-8(2)9(15)16/h8H,3-7H2,1-2H3,(H,12,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid?
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid has a molecular weight of 273.29 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 28508379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).