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

C25H29ClN6O5 — CID 174441404

IUPAC(2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
SMILESCCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(NC)n(NC)c(=O)n(NC)c2=O)cc1)C(=O)O
InChIInChI=1S/C25H29ClN6O5/c1-5-15-7-6-8-17(26)19(15)22(33)30-18(24(35)36)13-14-9-11-16(12-10-14)20-21(27-2)31(28-3)25(37)32(29-4)23(20)34/h6-12,18,27-29H,5,13H2,1-4H3,(H,30,33)(H,35,36)/t18-/m0/s1
InChIKeyIEWYXVWHRADJOQ-SFHVURJKSA-N
MW529.00 g/mol
LogP1.71
Rot. Bonds10

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

(2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 174441404) has the molecular formula C25H29ClN6O5 and a molecular weight of 529.00 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
PubChem CID174441404
Molecular FormulaC25H29ClN6O5
Molecular Weight529.00 g/mol
Exact Mass528.19
IUPAC Name(2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
SMILESCCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(NC)n(NC)c(=O)n(NC)c2=O)cc1)C(=O)O
InChIInChI=1S/C25H29ClN6O5/c1-5-15-7-6-8-17(26)19(15)22(33)30-18(24(35)36)13-14-9-11-16(12-10-14)20-21(27-2)31(28-3)25(37)32(29-4)23(20)34/h6-12,18,27-29H,5,13H2,1-4H3,(H,30,33)(H,35,36)/t18-/m0/s1
InChIKeyIEWYXVWHRADJOQ-SFHVURJKSA-N
XLogP1.71
TPSA146.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
CID 174392189
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10279543
(2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 69336696
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10300477
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
CID 174392192
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
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
CID 22382039
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-5-morpholin-4-yl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11272553
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
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid (CID 174441404) is (2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid is CCc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(NC)n(NC)c(=O)n(NC)c2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is IEWYXVWHRADJOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN6O5/c1-5-15-7-6-8-17(26)19(15)22(33)30-18(24(35)36)13-14-9-11-16(12-10-14)20-21(27-2)31(28-3)25(37)32(29-4)23(20)34/h6-12,18,27-29H,5,13H2,1-4H3,(H,30,33)(H,35,36)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 529.00 g/mol, XLogP of 1.71, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 174441404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).