3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

C22H24ClN5O4 — CID 22608360

IUPAC3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN5O4/c23-16-6-1-4-14(10-16)18(12-20(30)31)28-19(29)13-26-21(32)15-5-2-7-17(11-15)27-22-24-8-3-9-25-22/h1-2,4-7,10-11,18H,3,8-9,12-13H2,(H,26,32)(H,28,29)(H,30,31)(H2,24,25,27)
InChIKeyUROUCKVIEMVCMA-UHFFFAOYSA-N
MW457.92 g/mol
LogP2.16
Rot. Bonds8

About 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 22608360) has the molecular formula C22H24ClN5O4 and a molecular weight of 457.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID22608360
Molecular FormulaC22H24ClN5O4
Molecular Weight457.92 g/mol
Exact Mass457.15
IUPAC Name3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H24ClN5O4/c23-16-6-1-4-14(10-16)18(12-20(30)31)28-19(29)13-26-21(32)15-5-2-7-17(11-15)27-22-24-8-3-9-25-22/h1-2,4-7,10-11,18H,3,8-9,12-13H2,(H,26,32)(H,28,29)(H,30,31)(H2,24,25,27)
InChIKeyUROUCKVIEMVCMA-UHFFFAOYSA-N
XLogP2.16
TPSA131.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 174434893
(3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 72948600
2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 174434891
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 70203141
(3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid
CID 72948604
2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetic acid
CID 21306708
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 131721694
(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 142920686
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate
CID 22608527
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 59984139
3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059541

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 22608360) is 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cccc(NC2=NCCCN2)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is UROUCKVIEMVCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4/c23-16-6-1-4-14(10-16)18(12-20(30)31)28-19(29)13-26-21(32)15-5-2-7-17(11-15)27-22-24-8-3-9-25-22/h1-2,4-7,10-11,18H,3,8-9,12-13H2,(H,26,32)(H,28,29)(H,30,31)(H2,24,25,27).
What are the key properties of 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 457.92 g/mol, XLogP of 2.16, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 22608360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).