2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C16H25N3O4 — CID 67603779

IUPAC2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILESNC(=O)C1C=CCN1C(=O)C(CC1CCCCC1)NCC(=O)O
InChIInChI=1S/C16H25N3O4/c17-15(22)13-7-4-8-19(13)16(23)12(18-10-14(20)21)9-11-5-2-1-3-6-11/h4,7,11-13,18H,1-3,5-6,8-10H2,(H2,17,22)(H,20,21)
InChIKeyDENCCJKFCSKSOC-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.25
Rot. Bonds7

About 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 67603779) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
PubChem CID67603779
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILESNC(=O)C1C=CCN1C(=O)C(CC1CCCCC1)NCC(=O)O
InChIInChI=1S/C16H25N3O4/c17-15(22)13-7-4-8-19(13)16(23)12(18-10-14(20)21)9-11-5-2-1-3-6-11/h4,7,11-13,18H,1-3,5-6,8-10H2,(H2,17,22)(H,20,21)
InChIKeyDENCCJKFCSKSOC-UHFFFAOYSA-N
XLogP0.25
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 67603779) is 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is NC(=O)C1C=CCN1C(=O)C(CC1CCCCC1)NCC(=O)O.
What is the InChIKey of 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is DENCCJKFCSKSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c17-15(22)13-7-4-8-19(13)16(23)12(18-10-14(20)21)9-11-5-2-1-3-6-11/h4,7,11-13,18H,1-3,5-6,8-10H2,(H2,17,22)(H,20,21).
What are the key properties of 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-carbamoyl-2,5-dihydropyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 67603779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).