2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid

C21H27N5O6 — CID 18328788

IUPAC2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)CN1CCN(c2ccc(C#N)cc2)CC1=O)C(=O)O
InChIInChI=1S/C21H27N5O6/c1-2-3-10-32-21(31)24-17(20(29)30)12-23-18(27)13-26-9-8-25(14-19(26)28)16-6-4-15(11-22)5-7-16/h4-7,17H,2-3,8-10,12-14H2,1H3,(H,23,27)(H,24,31)(H,29,30)
InChIKeyMLYDXYNCMBUGJC-UHFFFAOYSA-N
MW445.48 g/mol
LogP0.30
Rot. Bonds10

About 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid

2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid (PubChem CID 18328788) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
PubChem CID18328788
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Name2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)CN1CCN(c2ccc(C#N)cc2)CC1=O)C(=O)O
InChIInChI=1S/C21H27N5O6/c1-2-3-10-32-21(31)24-17(20(29)30)12-23-18(27)13-26-9-8-25(14-19(26)28)16-6-4-15(11-22)5-7-16/h4-7,17H,2-3,8-10,12-14H2,1H3,(H,23,27)(H,24,31)(H,29,30)
InChIKeyMLYDXYNCMBUGJC-UHFFFAOYSA-N
XLogP0.30
TPSA152.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-3-[[2-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328841
2-(butylsulfonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18328793
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-(thiophen-2-ylsulfonylamino)propanoic acid
CID 18328869
(2S)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid
CID 70068886
2-benzyl-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 18321675
2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetic acid
CID 18321661
3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-cyclohexylpropanoic acid
CID 70155931
acetic acid;ethyl (2S)-2-(butylsulfonylamino)-3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 160939217
(2S)-3-[[2-[(3S)-1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139699976
ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 154053435
(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid
CID 122044649
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid (CID 18328788) is 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid is CCCCOC(=O)NC(CNC(=O)CN1CCN(c2ccc(C#N)cc2)CC1=O)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is MLYDXYNCMBUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-2-3-10-32-21(31)24-17(20(29)30)12-23-18(27)13-26-9-8-25(14-19(26)28)16-6-4-15(11-22)5-7-16/h4-7,17H,2-3,8-10,12-14H2,1H3,(H,23,27)(H,24,31)(H,29,30).
What are the key properties of 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid?
2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 445.48 g/mol, XLogP of 0.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3-[[2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 18328788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).