2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide

C13H13F5N4O3 — CID 170308357

IUPAC2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESNCC(=O)NCC(=O)NC(Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIInChI=1S/C13H13F5N4O3/c14-8-4(9(15)11(17)12(18)10(8)16)1-5(13(20)25)22-7(24)3-21-6(23)2-19/h5H,1-3,19H2,(H2,20,25)(H,21,23)(H,22,24)
InChIKeyZXKLKCVGYYPSMA-UHFFFAOYSA-N
MW368.26 g/mol
LogP-1.03
Rot. Bonds7

About 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide

2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide (PubChem CID 170308357) has the molecular formula C13H13F5N4O3 and a molecular weight of 368.26 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide
PubChem CID170308357
Molecular FormulaC13H13F5N4O3
Molecular Weight368.26 g/mol
Exact Mass368.09
IUPAC Name2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide
SMILESNCC(=O)NCC(=O)NC(Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O
InChIInChI=1S/C13H13F5N4O3/c14-8-4(9(15)11(17)12(18)10(8)16)1-5(13(20)25)22-7(24)3-21-6(23)2-19/h5H,1-3,19H2,(H2,20,25)(H,21,23)(H,22,24)
InChIKeyZXKLKCVGYYPSMA-UHFFFAOYSA-N
XLogP-1.03
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 4667426
2-amino-N-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]acetamide
CID 115564486
(2S)-4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87286441
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 101431726
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18487657
(2S)-4-amino-2-[[(2S)-4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 87173944
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 162410189
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 23422440
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 22016201

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide (CID 170308357) is 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide is NCC(=O)NCC(=O)NC(Cc1c(F)c(F)c(F)c(F)c1F)C(N)=O.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide?
The InChIKey is ZXKLKCVGYYPSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N4O3/c14-8-4(9(15)11(17)12(18)10(8)16)1-5(13(20)25)22-7(24)3-21-6(23)2-19/h5H,1-3,19H2,(H2,20,25)(H,21,23)(H,22,24).
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide?
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide has a molecular weight of 368.26 g/mol, XLogP of -1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(2,3,4,5,6-pentafluorophenyl)propanamide is sourced from PubChem (CID 170308357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).