(2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

C26H28ClN3O5 — CID 69336696

IUPAC(2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
SMILESCCCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C26H28ClN3O5/c1-5-7-17-8-6-9-19(27)22(17)23(31)28-20(25(33)34)14-16-10-12-18(13-11-16)21-15(2)29(3)26(35)30(4)24(21)32/h6,8-13,20H,5,7,14H2,1-4H3,(H,28,31)(H,33,34)/t20-/m0/s1
InChIKeyXTXSYGVLCPQJCN-FQEVSTJZSA-N
MW497.98 g/mol
LogP3.09
Rot. Bonds8

About (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid

(2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid (PubChem CID 69336696) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
PubChem CID69336696
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name(2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
SMILESCCCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C26H28ClN3O5/c1-5-7-17-8-6-9-19(27)22(17)23(31)28-20(25(33)34)14-16-10-12-18(13-11-16)21-15(2)29(3)26(35)30(4)24(21)32/h6,8-13,20H,5,7,14H2,1-4H3,(H,28,31)(H,33,34)/t20-/m0/s1
InChIKeyXTXSYGVLCPQJCN-FQEVSTJZSA-N
XLogP3.09
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 10300478
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10279543
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10300477
2-chloro-6-methylbenzoic acid;2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoic acid;2-chloro-6-methylbenzoyl chloride
CID 158934518
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
CID 22382039
(2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
CID 174441404
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
CID 158011512
methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate
CID 69342795
1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
CID 157057793
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxopyrido[4,3-d]pyrimidin-3-yl)phenyl]propanoic acid
CID 59679381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid (CID 69336696) is (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid is CCCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
The InChIKey is XTXSYGVLCPQJCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-5-7-17-8-6-9-19(27)22(17)23(31)28-20(25(33)34)14-16-10-12-18(13-11-16)21-15(2)29(3)26(35)30(4)24(21)32/h6,8-13,20H,5,7,14H2,1-4H3,(H,28,31)(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid has a molecular weight of 497.98 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 69336696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).